6-chloro-2-methylimidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 18321
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)O)c(n2)C
• InChI: InChI=1S/C9H7ClN2O2/c1-5-8(9(13)14)12-4-6(10)2-3-7(12)11-5/h2-4H,1H3,(H,13,14)
• InChIKey: PGYYUAYGIWHUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylimidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methylimidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 6-Chloro-2-methyl-imidazo[1,2-a]pyridine-3-carboxylic acid; 6-Chloro-2-methylimidazo[1,2-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 138642-96-3
• MDL Number: MFCD00269625
• PubChem SID: 160981628
• PubChem CID: 6483864

CALCULATED PROPERTIES

• Acid pKa: 2.5517468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92285997
• LogD (pH = 7.4): -2.261158
• Log P: -0.40097138
• Molar Refractivity: 52.4664 cm^3
• Polarizability: 19.361177 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false