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

• ChemBase ID: 73852
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: n1c2ccccn2c(c1C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc2n(c1Cl)cccc2
• InChI: InChI=1S/C8H5ClN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
• InChIKey: JBQOFBOMIUELMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000017-94-6; 100001-79-4
• MDL Number: MFCD09836169
• PubChem SID: 162038771
• PubChem CID: 26369186

CALCULATED PROPERTIES

• Acid pKa: 1.8604599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2335248
• LogD (pH = 7.4): -2.3347986
• Log P: 0.109433144
• Molar Refractivity: 47.6265 cm^3
• Polarizability: 17.654747 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%