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1. Query
N
Results
Date
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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4/5
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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
Copyright © 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
5/5
2018-07-20 14:36:12