4-phenyl-1H-imidazole-1,2-diamine

• ChemBase ID: 121741
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c(n(cc1c1ccccc1)N)N
• Canonical SMILES: Nn1cc(nc1N)c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-12-8(6-13(9)11)7-4-2-1-3-5-7/h1-6H,11H2,(H2,10,12)
• InChIKey: PDRGDRQVKOPWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-imidazole-1,2-diamine
• IUPAC Traditional name: 4-phenylimidazole-1,2-diamine
• Synonyms: 4-phenyl-1H-imidazole-1,2-diamine

Database IDs

• CAS Number: 15970-40-8
• MDL Number: MFCD00778400
• PubChem SID: 162216094
• PubChem CID: 765290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55457133
• LogD (pH = 7.4): 0.56120104
• Log P: 0.7775765
• Molar Refractivity: 53.8455 cm^3
• Polarizability: 20.377815 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%