2-phenyl-1H-imidazol-4-amine

• ChemBase ID: 802313
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: [nH]1c(nc(c1)N)c1ccccc1
• Canonical SMILES: Nc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)
• InChIKey: MOJYDLJMKAMQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazol-4-amine
• IUPAC Traditional name: 2-phenyl-1H-imidazol-4-amine
• Synonyms: 2-PHENYL-1H-IMIDAZOL-4-AMINE

Database IDs

• CAS Number: 154535-79-2

CALCULATED PROPERTIES

• Acid pKa: 15.94637
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.81110215
• LogD (pH = 7.4): 1.6089232
• Log P: 1.6450776
• Molar Refractivity: 59.1283 cm^3
• Polarizability: 18.564787 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%