1-(benzo[d][1,3]dioxol-5-yl)-2-(methylamino)propan-1-one (Methylone, MDMC, bk-MDMA) [InChIKey

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Reaxys ID 21694831 View in Reaxys

1/8 CAS Registry Number: 687603-66-3 Chemical Name: rac-3,4-methylenedioxypyrovalerone; 3,4MDPV; rac-MDPV; MDPV; rac-1-(benzo[d][1,3]dioxol-5-yl)-2(pyrrolidin-1-yl)pentan-1-one; 3,4-methylenedioxypyrovalerone Linear Structure Formula: C16H21NO3 Molecular Formula: C16H21NO3 Molecular Weight: 275.348 InChI Key: SYHGEUNFJIGTRX-UHFFFAOYSA-N Note:

O O O

N

Substance Label (1) Label References MDPV

Marusich, Julie A.; Antonazzo, Kateland R.; Wiley, Jenny L.; Blough, Bruce E.; Partilla, John S.; Baumann, Michael H.; Neuropharmacology; vol. 87; (2014); p. 206 - 213, View in Reaxys; Harvey, Eric L.; Baker, Lisa E.; Psychopharmacology; vol. 233; nb. 4; (2016); p. 673 - 680, View in Reaxys

Crystal Property Description (1) Colour & Other References Properties yellow-red

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

500.1

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Mass Spectrometry (6) Description (Mass References Spectrometry) high resolution Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; mass spectrome- (2015); p. 287 - 293, View in Reaxys try (HRMS); electrospray ionisation (ESI); spectrum time-of-flight Sysoev, Alexey A.; Poteshin, Sergey S.; Chernyshev, Denis M.; Karpov, Alexander V.; Tuzkov, Yuriy B.; mass spectra Kyzmin, Vyacheslav V.; Sysoev, Alexander A.; European Journal of Mass Spectrometry; vol. 20; nb. 2; (TOFMS); electro- (2014); p. 185 - 192, View in Reaxys spray ionisation (ESI); APCI (atmospheric pressure chemical ionization); spectrum IT (ion trap); elec- Vircks, Kyle E.; Mulligan, Christopher C.; Rapid Communications in Mass Spectrometry; vol. 26; nb. 23; trospray ionisation (2012); p. 2665 - 2672, View in Reaxys (ESI); tandem mass spectrometry; CID (collisioninduced dissociation); fragmentation pattern; spectrum EI (Electron impact); Spectrum

Meyer, Markus R.; Du, Peng; Schuster, Frank; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 45; nb.

12; (2010); p. 1426 - 1442, View in Reaxys

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LCMS (Liquid chromatography mass spectrometry); ESI (Electrospray ionisation); TOFMS (Time of flight mass spectrum); Spectrum

Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys

GCMS (Gas chro- Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications matography mass in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys spectrometry); EI (Electron impact); TOFMS (Time of flight mass spectrum); Spectrum Pharmacological Data (10) 1 of 10

Comment (Pharmacological Data)

Bioactivities present

Meyer, Markus R.; Du, Peng; Schuster, Frank; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 45; nb. 12; (2010); p. 1426 - 1442, View in Reaxys; Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys; Vircks, Kyle E.; Mulligan, Christopher C.; Rapid Communications in Mass Spectrometry; vol. 26; nb. 23; (2012); p.

2665 - 2672, View in Reaxys; Sysoev, Alexey A.; Poteshin, Sergey S.; Chernyshev, Denis M.; Karpov, Alexander V.; Tuzkov, Yuriy B.; Kyzmin, Vyacheslav V.; Sysoev, Alexander A.; European Journal of Mass Spectrometry; vol. 20; nb. 2; (2014); p. 185 - 192, View in Reaxys; Marusich, Julie A.; Antonazzo, Kateland R.; Wiley, Jenny L.; Blough, Bruce E.; Partilla, John S.; Baumann, Michael H.; Neuropharmacology; vol. 87; (2014); p. 206 - 213, View in Reaxys; Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys; Patent; Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan; EP2950104; (2015); (A1) English, View in Reaxys; Harvey, Eric L.; Baker, Lisa E.; Psychopharmacology; vol. 233; nb. 4; (2016); p. 673 - 680, View in Reaxys 2 of 10

Comment (Pharmacological Data)

physiological behaviour discussed

Harvey, Eric L.; Baker, Lisa E.; Psychopharmacology; vol. 233; nb. 4; (2016); p. 673 - 680, View in Reaxys 3 of 10

Comment (Pharmacological Data)

physiological behaviour discussed

Patent; Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan; EP2950104; (2015); (A1) English, View in Reaxys 4 of 10

Comment (Pharmacological Data)

physiological behaviour discussed

Marusich, Julie A.; Antonazzo, Kateland R.; Wiley, Jenny L.; Blough, Bruce E.; Partilla, John S.; Baumann, Michael H.; Neuropharmacology; vol. 87; (2014); p. 206 - 213, View in Reaxys 5 of 10

Effect (Pharmacological Data)

biotransformation

Species or Test-System (Pharmacological Data)

urine of Wistar rat

Sex

male

Route of Application

intragastric

Concentration (Pharmacological Data)

20 mg/kg

Results

further metabolites given

Metabolite XRN (Pharmacological Data)

21694837; 10359927; 21694862; 21694864; 21694834; 21694843; 21694845; 21694844; 21694839

Metabolite (Pharmacological Data)

C16H19NO4; catechol PV; C22H31NO9; C22H29NO10; C16H23NO4; C16H21NO6; C16H21NO6; C16H19NO6; C15H21NO4

Meyer, Markus R.; Du, Peng; Schuster, Frank; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 45; nb. 12; (2010); p. 1426 - 1442, View in Reaxys

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6 of 10

Effect (Pharmacological Data)

biotransformation

Species or Test-System (Pharmacological Data)

urine of human

Results

further metabolites given

Metabolite XRN (Pharmacological Data)

21694837; 10359927; 21694862; 21694864; 21694839; 21694841; 21694836; 21694844; 21694830; 21694829

Metabolite (Pharmacological Data)

C16H19NO4; catechol PV; C22H31NO9; C22H29NO10; C15H21NO4; C16H23NO4; C16H23NO4; C16H19NO6; C12H17NO3; C11H15NO3

Meyer, Markus R.; Du, Peng; Schuster, Frank; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 45; nb. 12; (2010); p. 1426 - 1442, View in Reaxys 7 of 10

Effect (Pharmacological Data)

pharmacokinetics

Species or Test-System (Pharmacological Data)

liver S9 cellular fractions of human

Further Details (Pharma- title comp. concentration not explicitly stated by authors; GC/MS cological Data) Type (Pharmacological Data)

unmetabolised title compound

Value of Type (Pharmacological Data)

80 percent

Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys 8 of 10

Effect (Pharmacological Data)

pharmacokinetics

Species or Test-System (Pharmacological Data)

liver S9 cellular fractions of human

Further Details (Pharma- title comp. concentration not explicitly stated by authors; GC/MS cological Data) Type (Pharmacological Data)

catechol formation rate

Value of Type (Pharmacological Data)

7 percent

Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys 9 of 10

Effect (Pharmacological Data)

pharmacokinetics

Species or Test-System (Pharmacological Data)

liver S9 cellular fractions of human

Further Details (Pharma- title comp. concentration not explicitly stated by authors; GC/MS cological Data) Type (Pharmacological Data)

methyl catechol formation rate

Value of Type (Pharmacological Data)

10 percent

Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys 10 of 10

Effect (Pharmacological Data)

biotransformation

Species or Test-System (Pharmacological Data)

liver S9 cellular fractions of human

Further Details (Pharma- title comp. concentration not explicitly stated by authors; GC/MS cological Data)

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Metabolite XRN (Pharmacological Data)

10359927; 21694832

Metabolite (Pharmacological Data)

catechol PV; methyl catechol PV

Strano-Rossi, Sabina; Cadwallader, Amy B.; de la Torre, Xavier; Botre, Francesco; Rapid Communications in Mass Spectrometry; vol. 24; nb. 18; (2010); p. 2706 - 2714, View in Reaxys

Reaxys ID 26499448 View in Reaxys

2/8 CAS Registry Number: 24622-62-6 Chemical Name: rac-3,4-methylenedioxypyrovalerone hydrochloride; MDPV; rac-1-(benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1yl)pentan-1-one hydrochloride; 3,4-methylenedioxypyrovalerone hydrochloride Linear Structure Formula: C16H21NO3*ClH Molecular Formula: C16H21NO3*ClH Molecular Weight: 311.809 InChI Key: PYQZNWFQAMFAMT-UHFFFAOYSA-N Note:

O O

HCl O N

Substance Label (2) Label References 4

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

6

Kolanos, Renata; Solis, Ernesto; Sakloth, Farhana; De Felice, Louis J.; Glennon, Richard A.; ACS Chemical Neuroscience; vol. 4; nb. 12; (2013); p. 1524 - 1529, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

247 - 249

Comment (Melting Point) with decomposition Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Crystal Property Description (1) Colour & Other References Properties white

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy)

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Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Pharmacological Data (3) 1 of 3

Comment (Pharmacological Data)

Bioactivities present

Kolanos, Renata; Solis, Ernesto; Sakloth, Farhana; De Felice, Louis J.; Glennon, Richard A.; ACS Chemical Neuroscience; vol. 4; nb. 12; (2013); p. 1524 - 1529, View in Reaxys; King, Heather E.; Wetzell, Bradley; Rice, Kenner C.; Riley, Anthony L.; Pharmacology Biochemistry and Behavior; vol. 126; (2014); p. 163 - 169, View in Reaxys; Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys 2 of 3

Comment (Pharmacological Data)

physiological behaviour discussed

King, Heather E.; Wetzell, Bradley; Rice, Kenner C.; Riley, Anthony L.; Pharmacology Biochemistry and Behavior; vol. 126; (2014); p. 163 - 169, View in Reaxys 3 of 3

Comment (Pharmacological Data)

physiological behaviour discussed

Kolanos, Renata; Solis, Ernesto; Sakloth, Farhana; De Felice, Louis J.; Glennon, Richard A.; ACS Chemical Neuroscience; vol. 4; nb. 12; (2013); p. 1524 - 1529, View in Reaxys

Reaxys ID 28017714 View in Reaxys

3/8 Chemical Name: S-(-)-MDPV*(+)-BTA Linear Structure Formula: C16H21NO3*C10H10BrNO5 Molecular Formula: C10H10BrNO5*C16H21NO3 Molecular Weight: 579.445 InChI Key: GPDIYEZKUKYESU-FTGFJPOGSA-N Note:

Br

O

O HO N H OH

N O

HO O

O

Substance Label (1) Label References 5

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

130 - 132

Solvent (Melting Point)

acetone; diethyl ether

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.488

Measurement Tempera- -123.16 ture [°C] Type (Density)

crystallographic

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Crystal Phase (2) Description (Crys- Location tal Phase)

References

Structure of the solid

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

supporting information

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Crystal growth

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Crystal Property Description (1) Colour & Other References Properties white

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Crystal System (1) Crystal System Location Rhombic

References

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Interatomic Distances and Angles (1) Description Location Comment (Interatomic Distances and Angles) Interatomic dissupporting infortances and angles mation

Single Crystal Xray Diffraction

References

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Optical Rotatory Power (1) 1 of 1

Type (Optical Rotatory Power)

[alpha]

Concentration (Optical Rotatory Power)

0.89 g/100ml

Solvent (Optical Rotatory Power)

methanol

Optical Rotatory Power [deg]

57.5

Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]

23

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys Space Group (1) Space Group 19

Location

Comment (Space Group)

References

supporting information

a = 9.3654 Å; b = Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; 9.837 Å; c = Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, 28.0706 Å; Z = 4; View in Reaxys T = 150 K; Method = Single crystal Xray diffraction; atomic positions available

Reaxys ID 28017715 View in Reaxys

4/8 Chemical Name: R-(+)-MDPV*(-)-BTA Linear Structure Formula: C16H21NO3*C10H10BrNO5 Molecular Formula: C10H10BrNO5*C16H21NO3 Molecular Weight: 579.445 InChI Key: GPDIYEZKUKYESU-JGMGIOCMSA-N Note:

Br

O

O HO N H OH

N O

HO O

O

Substance Label (1) Label References

Copyright © 2016 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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6

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Reaxys ID 28017716 View in Reaxys

5/8 Chemical Name: (S)-(-)-3,4-methylenedioxypyrovalerone; (S)(-)-MDPV; (S)-(-)-1-(benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1yl)pentan-1-one Linear Structure Formula: C16H21NO3 Molecular Formula: C16H21NO3 Molecular Weight: 275.348 InChI Key: SYHGEUNFJIGTRX-ZDUSSCGKSA-N Note:

O

N O O

Chromatographic Data (1) Chromatographic References data HPLC (High performance liquid chromatography)

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

Optical Rotatory Power (1) 1 of 1

Type (Optical Rotatory Power)

[alpha]

Concentration (Optical Rotatory Power)

0.89 g/100ml

Enantiomeric excess [%ee]

98

Solvent (Optical Rotatory Power)

chloroform

Optical Rotatory Power [deg]

-6.5

Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]

23

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectro- chloroform-d1 scopy) Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys

Reaxys ID 28017717 View in Reaxys

Copyright © 2016 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

6/8

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Chemical Name: (R)-(+)-3,4-methylenedioxypyrovalerone; (R)(+)-MDPV; (R)-(+)-1-(benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1yl)pentan-1-one Linear Structure Formula: C16H21NO3 Molecular Formula: C16H21NO3 Molecular Weight: 275.348 InChI Key: SYHGEUNFJIGTRX-CYBMUJFWSA-N Note:

O

N O O

Chromatographic Data (1) Chromatographic References data HPLC (High performance liquid chromatography)

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p. 287 - 293, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectro- chloroform-d1 scopy) Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys

Reaxys ID 28017718 View in Reaxys

7/8 Linear Structure Formula: C16H21NO3*ClH Molecular Formula: C16H21NO3*ClH Molecular Weight: 311.809 InChI Key: PYQZNWFQAMFAMT-ZOWNYOTGSA-N Note:

O

N O O HCl

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

1H

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys

Reaxys ID 28017719 View in Reaxys

8/8 Linear Structure Formula: C16H21NO3*ClH Molecular Formula: C16H21NO3*ClH Molecular Weight: 311.809 InChI Key: PYQZNWFQAMFAMT-BTQNPOSSSA-N Note:

O

N

HCl

O O

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy)

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Nucleus (NMR Spectroscopy)

1H

Location

supporting information

Suzuki, Masaki; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Chirality; vol. 27; nb. 4; (2015); p.

287 - 293, View in Reaxys

Copyright © 2016 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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