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

• ChemBase ID: 18196
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
• InChIKey: YZBKAIKDSQEETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloroimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-6-chloroimidazo[1,2-a]pyridine; 6-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid; 6-Chloroimidazo[1,2-a]pyridine-3-carboxylic acid hydrate; 6-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid; 6-氯咪唑并[1,2-a]吡啶-2-羧酸

Database IDs

• CAS Number: 138642-97-4; 182181-19-7
• MDL Number: MFCD22989344; MFCD02186559
• PubChem SID: 160981503
• PubChem CID: 2757614

CALCULATED PROPERTIES

• Acid pKa: 2.0114796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65534985
• LogD (pH = 7.4): -1.9439555
• Log P: -0.17664418
• Molar Refractivity: 47.6254 cm^3
• Polarizability: 17.613216 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229 °C; 246-247°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 98%; 99%