5-phenyl-1H-imidazol-2-amine

• ChemBase ID: 246962
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: [nH]1c(ncc1c1ccccc1)N
• Canonical SMILES: Nc1ncc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
• InChIKey: NODFMZCEEBQXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-imidazol-2-amine
• IUPAC Traditional name: 4-phenyl-3H-imidazol-2-amine
• Synonyms: 5-phenyl-1H-imidazol-2-amine

Database IDs

• CAS Number: 6775-40-2
• MDL Number: MFCD07382487; MFCD03308784
• PubChem SID: 164302872
• PubChem CID: 12733693

CALCULATED PROPERTIES

• Acid pKa: 12.64231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20552875
• LogD (pH = 7.4): 0.35489035
• Log P: 1.2773263
• Molar Refractivity: 48.2002 cm^3
• Polarizability: 19.261772 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%; 95+%; 98%