4-(1H-imidazol-4-yl)aniline

• ChemBase ID: 13853
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(c2c[nH]cn2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1nc[nH]c1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: CENKJXADYBDCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-yl)aniline
• IUPAC Traditional name: 4-(1H-imidazol-4-yl)aniline
• Synonyms: 4-(1H-Imidazol-4-yl)aniline; 4-(4-Aminophenyl)-1H-imidazole

Database IDs

• CAS Number: 29528-28-7
• MDL Number: MFCD00297065
• PubChem SID: 160977160
• PubChem CID: 910176

CALCULATED PROPERTIES

• Acid pKa: 13.938726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.572918
• LogD (pH = 7.4): 1.045352
• Log P: 1.0589255
• Molar Refractivity: 48.4774 cm^3
• Polarizability: 19.27299 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false