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

• ChemBase ID: 243788
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(nc([nH]c1C)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1nc(c([nH]1)C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-6-9(11(15)16)14-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: AZJGRTCDZBQXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11847197
• PubChem SID: 164299698
• PubChem CID: 49835937

CALCULATED PROPERTIES

• Log P: 0.98708594
• Molar Refractivity: 70.9531 cm^3
• Polarizability: 23.402214 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.2713798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8343044
• LogD (pH = 7.4): -0.37596872

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.135

Product Information

• Purity: 95%