2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 243554
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nc([nH]c1C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc(c([nH]1)C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-7-10(12(15)16)14-11(13-7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: AUDLYIASJFZXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylic acid
• Synonyms: 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11053152
• PubChem SID: 164299464
• PubChem CID: 45157073

CALCULATED PROPERTIES

• Acid pKa: 1.2707391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07007404
• LogD (pH = 7.4): -1.1438222
• Log P: 0.22608645
• Molar Refractivity: 72.6115 cm^3
• Polarizability: 24.036907 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%