4-(1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 115629
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(ncc[nH]1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: YJCYHGYOXHANSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)benzoic acid
• Synonyms: 4-(1H-imidazol-2-yl)benzoic acid; 4-(1H-IMIDAZOL-2-YL)-BENZOIC ACID

Database IDs

• CAS Number: 108035-45-6
• MDL Number: MFCD00456057
• PubChem SID: 162101453
• PubChem CID: 1475901

CALCULATED PROPERTIES

• Acid pKa: 3.7824397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21024945
• LogD (pH = 7.4): -0.8050694
• Log P: 0.2586797
• Molar Refractivity: 61.3706 cm^3
• Polarizability: 19.732254 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.313

Product Information

• Purity: 95+%; 98%