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

• ChemBase ID: 813888
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(cnc(c1)N)c1ccccc1
• Canonical SMILES: Nc1ncn(c1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-9-6-12(7-11-9)8-4-2-1-3-5-8/h1-7H,10H2
• InChIKey: POFSKATYJIOBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-imidazol-4-amine
• IUPAC Traditional name: 1-phenylimidazol-4-amine
• Synonyms: 1-phenyl-1H-imidazol-4-amine

Database IDs

• CAS Number: 158688-63-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.741064
• LogD (pH = 7.4): 1.4598297
• Log P: 1.5019419
• Molar Refractivity: 59.0203 cm^3
• Polarizability: 18.57264 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%