3-(1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 59310
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1ccc(cc1C(=O)O)c1[nH]ccn1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: MNADQOFGANNAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)benzoic acid
• Synonyms: 3-(1H-Imidazol-2-yl)benzoic acid

Database IDs

• CAS Number: 391668-62-5
• MDL Number: MFCD08668829
• PubChem SID: 162064073
• PubChem CID: 17852070

CALCULATED PROPERTIES

• Acid pKa: 3.8925188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21175686
• LogD (pH = 7.4): -0.83179086
• Log P: 0.2653486
• Molar Refractivity: 61.3706 cm^3
• Polarizability: 19.731339 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false