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

• ChemBase ID: 33604
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C11H10N2O2/c1-13-7-6-12-10(13)8-4-2-3-5-9(8)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: WWLQWPGPXBFVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-05-3
• MDL Number: MFCD08691572
• PubChem SID: 160996911
• PubChem CID: 18399961

CALCULATED PROPERTIES

• Acid pKa: 3.0219314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38167876
• LogD (pH = 7.4): -0.7630235
• Log P: 0.44130215
• Molar Refractivity: 66.2673 cm^3
• Polarizability: 21.49691 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false