4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzoic acid

• ChemBase ID: 258961
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(n(ccn1)C)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1nccn1C
• InChI: InChI=1S/C12H12N2O3/c1-14-7-6-13-11(14)8-17-10-4-2-9(3-5-10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: FRSXOQOLPYKWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methoxy]benzoic acid
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD11182272
• PubChem SID: 164314871
• PubChem CID: 39202212

CALCULATED PROPERTIES

• Acid pKa: 4.336056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1327018
• LogD (pH = 7.4): -1.2601026
• Log P: 0.24805386
• Molar Refractivity: 61.5685 cm^3
• Polarizability: 23.367231 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%