2-chloro-1H-imidazole-5-carboxylic acid

• ChemBase ID: 803087
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: n1c([nH]c(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cnc([nH]1)Cl
• InChI: InChI=1S/C4H3ClN2O2/c5-4-6-1-2(7-4)3(8)9/h1H,(H,6,7)(H,8,9)
• InChIKey: KWLYGBOXKJWYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-chloro-3H-imidazole-4-carboxylic acid
• Synonyms: 2-CHLORO-3H-IMIDAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6161547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6206932
• LogD (pH = 7.4): -2.5677347
• Log P: 0.091550775
• Molar Refractivity: 31.1724 cm^3
• Polarizability: 11.671908 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%