page_20_2,5-Dimethyl-4-phenyl-1H-imidazole [C11H12N2] [CAS 13739-49-6; InChIKey LHKCCUVBNACJKH-UHFFF

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N

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3 substances in Reaxys

2018-07-20 14h:29m:32s (UTC)

HN

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Reaxys ID 5040 View in Reaxys

1/3 CAS Registry Number: 13739-49-6 Chemical Name: 2,5(4)-dimethyl-4(5)-phenylimidazole; 2,5-dimethyl-4-phenyl-1H-imidazole; 2,4-dimethyl-5-phenyl-1(3)H-imidazole; 2,4-Dimethyl-5-phenyl-1(3)H-imidazol; 2,4(5)-Dimethyl-5(4)-phenylimidazol; 2,5-Dimethyl-4-phenyl-imidazol; 2,5-Dimethyl-4-phenylimidazol Linear Structure Formula: C11H12N2 Molecular Formula: C11H12N2 Molecular Weight: 172.23 Type of Substance: heterocyclic InChI Key: LHKCCUVBNACJKH-UHFFFAOYSA-N Note:

N

HN

Substance Label (6) Label References 3i

Guo, Xiao; Shao, Jiaan; Liu, Huan; Chen, Binhui; Chen, Wenteng; Yu, Yongping; RSC Advances; vol. 5; nb. 64; (2015); p. 51559 - 51562, View in Reaxys

3l

Zhang; Chen; Synthesis; nb. 14; (2001); p. 2075 - 2077, View in Reaxys; Mitra, Shubhanjan; Bagdi, Avik Kumar; Majee, Adinath; Hajra, Alakananda; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4982 - 4985, View in Reaxys

4b

Gnichtel,H. et al.; Chemische Berichte; vol. 105; (1972); p. 1865 - 1874, View in Reaxys

E23

Strzybny et al.; Journal of the South African Chemical Institute; vol. 22; (1969); p. 158,160,162, View in Reaxys

I

Novelli; de Santis; Boletin de la Sociedad Quimica del Peru; vol. 33; (1967); p. 111,112-117; Chem.Abstr.; vol. 69; nb.

36032a; (1968), View in Reaxys

IX

Volodarsky et al.; Tetrahedron Letters; (1965); p. 1565, View in Reaxys

Druglikeness (1) 1 of 1

LogP

2.698

H Bond Donors

1

H Bond Acceptors

2

Rotatable Bonds

1

TPSA

28.68

Lipinski Number

4

Veber Number

2

Related Structure (1) References Marquez; Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica; vol. 57; (1961); p. 723,729, View in Reaxys Derivative (1) Comment (Derivative) Pikrat C11H12N2*C6H3 N3O7: F: 175-176grad (a. wss. A.)

References Marquez; Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica; vol. 57; (1961); p. 723,729, View in Reaxys

Melting Point (9) 1 of 9

Melting Point [°C]

228

Gnichtel,H. et al.; Chemische Berichte; vol. 105; (1972); p. 1865 - 1874, View in Reaxys 2 of 9

Melting Point [°C]

212 - 214

Strzybny et al.; Journal of the South African Chemical Institute; vol. 22; (1969); p. 158,160,162, View in Reaxys 3 of 9

Melting Point [°C]

229 - 230

Novelli; de Santis; Boletin de la Sociedad Quimica del Peru; vol. 33; (1967); p. 111,112-117; Chem.Abstr.; vol. 69; nb. 36032a; (1968), View in Reaxys 4 of 9

Melting Point [°C]

230

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Novelli; De Santis; Tetrahedron letters; vol. 3; (1967); p. 265 - 269, View in Reaxys 5 of 9

Melting Point [°C]

190

Solvent (Melting Point)

butyl acetate

Marquez; Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica; vol. 57; (1961); p. 723,729, View in Reaxys 6 of 9

Melting Point [°C]

224 - 227

Carrara et al.; Chimica e l'Industria (Milan, Italy); vol. 28; (1946); p. 9, View in Reaxys 7 of 9

Melting Point [°C]

222.5 - 223.5

Solvent (Melting Point)

ethanol

Craig; Henze; Journal of Organic Chemistry; vol. 10; (1945); p. 10,13, View in Reaxys 8 of 9

Melting Point [°C]

222.5 - 223.5

Solvent (Melting Point)

H2O

Craig; Henze; Journal of Organic Chemistry; vol. 10; (1945); p. 10,13, View in Reaxys 9 of 9

Melting Point [°C]

222.5 - 223.5

Solvent (Melting Point)

benzene

Craig; Henze; Journal of Organic Chemistry; vol. 10; (1945); p. 10,13, View in Reaxys Crystal Property Description (1) Colour & Other References Properties yellow

Mitra, Shubhanjan; Bagdi, Avik Kumar; Majee, Adinath; Hajra, Alakananda; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4982 - 4985, View in Reaxys

NMR Spectroscopy (4) 1 of 4

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

24.64

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Mitra, Shubhanjan; Bagdi, Avik Kumar; Majee, Adinath; Hajra, Alakananda; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4982 - 4985, View in Reaxys 2 of 4

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

25.54

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Mitra, Shubhanjan; Bagdi, Avik Kumar; Majee, Adinath; Hajra, Alakananda; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4982 - 4985, View in Reaxys

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3 of 4

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 400 scopy) [MHz] Zhang; Chen; Synthesis; nb. 14; (2001); p. 2075 - 2077, View in Reaxys 4 of 4

Description (NMR Spectroscopy)

Spectrum

Comment (NMR Spectroscopy)

S.268

Novelli; De Santis; Tetrahedron letters; vol. 3; (1967); p. 265 - 269, View in Reaxys IR Spectroscopy (2) 1 of 2

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Mitra, Shubhanjan; Bagdi, Avik Kumar; Majee, Adinath; Hajra, Alakananda; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4982 - 4985, View in Reaxys 2 of 2

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

ambient temperature

Zhang; Chen; Synthesis; nb. 14; (2001); p. 2075 - 2077, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) electron impact (EI); spectrum

Zhang; Chen; Synthesis; nb. 14; (2001); p. 2075 - 2077, View in Reaxys

Reaxys ID 3707260 View in Reaxys

2/3 Cl

CAS Registry Number: 40405-82-1 Chemical Name: 2,4-dimethyl-5-phenyl-1(3)H-imidazole; hydrochloride; 2,4-Dimethyl-5-phenyl-1(3)H-imidazol; Hydrochlorid Linear Structure Formula: C11H12N2*ClH Molecular Formula: C11H12N2*ClH Molecular Weight: 208.691 Type of Substance: heterocyclic InChI Key: OLPXJJIRGMATLF-UHFFFAOYSA-N Note:

H

N

HN

Druglikeness (1) 1 of 1

LogP

3.21

H Bond Donors

1

H Bond Acceptors

2

Rotatable Bonds

1

TPSA

28.68

Lipinski Number

4

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Veber Number

2

Melting Point (1) 1 of 1

Melting Point [°C]

235 - 237

Carrara et al.; Chimica e l'Industria (Milan, Italy); vol. 28; (1946); p. 9, View in Reaxys

Reaxys ID 3860130 View in Reaxys

3/3 O O

CAS Registry Number: 24374-31-0 Chemical Name: 2,4-dimethyl-5-phenyl-1(3)H-imidazole; picrate; 2,4-Dimethyl-5-phenyl-1(3)H-imidazol; Picrat Linear Structure Formula: C11H12N2*C6H3N3O7 Molecular Formula: C6H3N3O7*C11H12N2 Molecular Weight: 401.335 Type of Substance: heterocyclic InChI Key: LQOKHQCYGASYOH-UHFFFAOYSA-N Note:

N O

N

HO

N O

HN O

N O

Druglikeness (1) 1 of 1

H Bond Donors

2

H Bond Acceptors

2

Rotatable Bonds

4

TPSA

186.37

Lipinski Number

3

Veber Number

1

Melting Point (1) 1 of 1

Melting Point [°C]

167 - 168

Solvent (Melting Point)

aq. ethanol

Craig; Henze; Journal of Organic Chemistry; vol. 10; (1945); p. 10,13, View in Reaxys Crystal Property Description (1) Colour & Other References Properties gelb

Craig; Henze; Journal of Organic Chemistry; vol. 10; (1945); p. 10,13, View in Reaxys

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