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

• ChemBase ID: 89361
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: n12c(nc(c1C(=O)O)c1ccccc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)O)c(n2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O2/c15-10-6-7-11-16-12(9-4-2-1-3-5-9)13(14(18)19)17(11)8-10/h1-8H,(H,18,19)
• InChIKey: PGZSRCHPKMUCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665805
• PubChem SID: 162076241
• PubChem CID: 10778610

CALCULATED PROPERTIES

• Acid pKa: 2.6344335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0028878
• LogD (pH = 7.4): -0.38706467
• Log P: 2.0413895
• Molar Refractivity: 72.6391 cm^3
• Polarizability: 28.44576 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant