1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 240570
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(ncn(c1)c1c(ccc(c1)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1n1cnc(c1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-8-3-4-11(17-2)10(5-8)14-6-9(12(15)16)13-7-14/h3-7H,1-2H3,(H,15,16)
• InChIKey: XLNHRXYLROTQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)imidazole-4-carboxylic acid
• Synonyms: 1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17296312
• PubChem SID: 164296480
• PubChem CID: 55030019

CALCULATED PROPERTIES

• Acid pKa: 1.2167583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6305402
• LogD (pH = 7.4): -1.9446718
• Log P: -0.36620188
• Molar Refractivity: 72.395 cm^3
• Polarizability: 24.0449 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%