(1E)-4-phenyl-1-N-(phenylmethylidene)-1H-imidazole-1,2-diamine

• ChemBase ID: 239764
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 262.12184647
• SMILES: n1c(n(cc1c1ccccc1)/N=C/c1ccccc1)N
• Canonical SMILES: Nc1nc(cn1/N=C/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19)/b18-11+
• InChIKey: WWRNHYJLVIXUEJ-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-4-phenyl-1-N-(phenylmethylidene)-1H-imidazole-1,2-diamine
• IUPAC Traditional name: (1E)-4-phenyl-1-N-(phenylmethylidene)imidazole-1,2-diamine
• Synonyms: 4-phenyl-N~1~-[(1E)-phenylmethylene]-1H-imidazole-1,2-diamine

Database IDs

• CAS Number: 28734-00-1
• MDL Number: MFCD00186379
• PubChem SID: 164295674
• PubChem CID: 6858937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1707144
• LogD (pH = 7.4): 3.1418297
• Log P: 3.213301
• Molar Refractivity: 82.4605 cm^3
• Polarizability: 31.438145 Å^3
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%