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

• ChemBase ID: 73851
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: n12c(nc(c1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cn2c(n1)cccc2Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-6-2-1-3-7-10-5(8(12)13)4-11(6)7/h1-4H,(H,12,13)
• InChIKey: TVUHAHMCORHJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 5-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid hydrate; 2-Carboxy-5-chloroimidazo[1,2-a]pyridine; 5-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 1000017-93-5
• MDL Number: MFCD09836168; MFCD22989341
• PubChem SID: 162038770
• PubChem CID: 26369183

CALCULATED PROPERTIES

• Acid pKa: 2.0076807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97763807
• LogD (pH = 7.4): -2.2521725
• Log P: -0.41835272
• Molar Refractivity: 47.6265 cm^3
• Polarizability: 17.634335 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°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-P501

Product Information

• Purity: 95%