2-chloroimidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 114864
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(c(nc2n1cccc2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C8H5ClN2O2/c9-7-6(8(12)13)11-4-2-1-3-5(11)10-7/h1-4H,(H,12,13)
• InChIKey: CPVGSYXZACHSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroimidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloroimidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 2-Chloroimidazo[1,2-a]pyridine-3-carboxylic acid; 2-Chloro-imidazo[1,2-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 522604-25-7
• MDL Number: MFCD03482885
• PubChem SID: 162100308
• PubChem CID: 2360195

CALCULATED PROPERTIES

• Acid pKa: 3.5411122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9062158
• LogD (pH = 7.4): -2.2358859
• Log P: 0.90219295
• Molar Refractivity: 48.9362 cm^3
• Polarizability: 17.692732 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.387
• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%; 95+%