1-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 285987
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(ncn(c1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-2-1-3-8(4-7)13-5-9(10(14)15)12-6-13/h1-6H,(H,14,15)
• InChIKey: HHWKHAWQTUZKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16666924
• PubChem SID: 180671518
• PubChem CID: 14031970

CALCULATED PROPERTIES

• Acid pKa: 1.2176045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3227426
• LogD (pH = 7.4): -1.6329157
• Log P: -0.06691094
• Molar Refractivity: 65.6954 cm^3
• Polarizability: 21.64941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%