[3-(1H-imidazol-4-yl)phenyl]methanamine

• ChemBase ID: 811113
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: NCc1cc(ccc1)c1nc[nH]c1
• Canonical SMILES: NCc1cccc(c1)c1c[nH]cn1
• InChI: InChI=1S/C10H11N3/c11-5-8-2-1-3-9(4-8)10-6-12-7-13-10/h1-4,6-7H,5,11H2,(H,12,13)
• InChIKey: RVBVEEGNEOEISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-4-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1H-imidazol-4-yl)phenyl]methanamine
• Synonyms: 3-(1H-IMIDAZOL-4-YL)-BENZYLAMINE

Database IDs

• CAS Number: 885281-21-0

CALCULATED PROPERTIES

• Acid pKa: 13.694962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3890507
• LogD (pH = 7.4): -0.94047546
• Log P: 1.0136199
• Molar Refractivity: 52.2504 cm^3
• Polarizability: 21.529459 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%