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

• ChemBase ID: 17264
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(ncc1)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1ccnc1C
• InChI: InChI=1S/C12H12N2O2/c1-9-13-5-6-14(9)8-10-3-2-4-11(7-10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: QTIRBHOSDDRFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643274
• PubChem SID: 160980571
• PubChem CID: 6484270

CALCULATED PROPERTIES

• Acid pKa: 4.037278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28766006
• LogD (pH = 7.4): -0.059090238
• Log P: 0.26719555
• Molar Refractivity: 60.219 cm^3
• Polarizability: 22.590958 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false