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

• ChemBase ID: 291985
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: OC(=O)c1cn2ccc(Cl)cc2n1
• Canonical SMILES: Clc1ccn2c(c1)nc(c2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-5-1-2-11-4-6(8(12)13)10-7(11)3-5/h1-4H,(H,12,13)
• InChIKey: BEFUOITXMHRTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 7-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 7-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid; 7-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid hydrate

Database IDs

• CAS Number: 1020038-42-9
• MDL Number: MFCD22682814; MFCD09991784
• PubChem SID: 180677516
• PubChem CID: 28875810

CALCULATED PROPERTIES

• Acid pKa: 2.006651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72371376
• LogD (pH = 7.4): -1.9837708
• Log P: -0.047574896
• Molar Refractivity: 47.6254 cm^3
• Polarizability: 17.619501 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233°C

Safety Information

• 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%; 95+%