2-(2-methyl-1H-imidazole-1-carbonyl)benzoic acid

• ChemBase ID: 10945
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1(C(=O)c2c(C(=O)O)cccc2)c(ncc1)C
• Canonical SMILES: OC(=O)c1ccccc1C(=O)n1ccnc1C
• InChI: InChI=1S/C12H10N2O3/c1-8-13-6-7-14(8)11(15)9-4-2-3-5-10(9)12(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: NZNSEDVIXKALDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazole-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(2-methylimidazole-1-carbonyl)benzoic acid
• Synonyms: 2-(2-Methylimidazole-1-carbonyl)benzoic acid

Database IDs

• CAS Number: 247088-99-9
• MDL Number: MFCD00443948
• PubChem SID: 160974252
• PubChem CID: 839867

CALCULATED PROPERTIES

• Acid pKa: 2.762176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7138528
• LogD (pH = 7.4): -2.6722343
• Log P: -0.01642702
• Molar Refractivity: 60.6505 cm^3
• Polarizability: 22.733446 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false