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

• ChemBase ID: 75859
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(n(c2cccc(c2)C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)n1ccnc1C
• InChI: InChI=1S/C11H10N2O2/c1-8-12-5-6-13(8)10-4-2-3-9(7-10)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: ZGRKUYBDLZMGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)benzoic acid; 3-(2-methyl-1H-imidazol-1-yl)benzoic acid
• Synonyms: 3-(2-Methyl-1H-imidazol-1-yl)benzoic acid

Database IDs

• CAS Number: 898289-59-3
• MDL Number: MFCD09065014
• PubChem SID: 162040777
• PubChem CID: 24229638

CALCULATED PROPERTIES

• Acid pKa: 3.9660146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5889703
• LogD (pH = 7.4): -1.1188495
• Log P: -0.550335
• Molar Refractivity: 65.7033 cm^3
• Polarizability: 21.501352 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182.5-184.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%