4-(1H-imidazol-4-yl)benzoic acid

• ChemBase ID: 90859
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c[nH]cc1c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: AKDWVSRIPFDSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(1H-imidazol-4-yl)benzoic acid
• Synonyms: 4-(4-Carboxyphenyl)-1H-imidazole; 4-(1H-Imidazol-4-yl)benzoic acid 95%

Database IDs

• CAS Number: 13569-97-6
• MDL Number: MFCD08056298
• PubChem SID: 162077568
• PubChem CID: 18617688

CALCULATED PROPERTIES

• Acid pKa: 3.8920252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20133922
• LogD (pH = 7.4): -1.0909568
• Log P: 0.29811797
• Molar Refractivity: 51.0332 cm^3
• Polarizability: 20.413017 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308°C

Safety Information

• Storage Warning: Irritant/Store under Argon