4-phenyl-1H-imidazole-1,5-diamine

• ChemBase ID: 267936
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c(ncn1N)c1ccccc1)N
• Canonical SMILES: Nn1cnc(c1N)c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-8(12-6-13(9)11)7-4-2-1-3-5-7/h1-6H,10-11H2
• InChIKey: TWDBUHTUNHGSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-imidazole-1,5-diamine
• IUPAC Traditional name: 4-phenylimidazole-1,5-diamine
• Synonyms: 4-phenyl-1H-imidazole-1,5-diamine

Database IDs

• MDL Number: MFCD16547682
• PubChem SID: 164323846
• PubChem CID: 47003166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.479747
• LogD (pH = 7.4): 0.15372
• Log P: 0.18261753
• Molar Refractivity: 53.6255 cm^3
• Polarizability: 20.377422 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%