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

• ChemBase ID: 124804
• Molecular Formular: C8H4ClFN2O2
• Molecular Mass: 214.5809632
• Monoisotopic Mass: 213.99453328
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)O
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)O
• InChI: InChI=1S/C8H4ClFN2O2/c9-4-1-2-5-11-6(8(13)14)7(10)12(5)3-4/h1-3H,(H,13,14)
• InChIKey: ALODLZLCVTUQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937600-35-6
• MDL Number: MFCD08700331
• PubChem SID: 162219157
• PubChem CID: 19627917

CALCULATED PROPERTIES

• Acid pKa: 4.0649624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10149378
• LogD (pH = 7.4): -1.7368097
• Log P: 1.2637897
• Molar Refractivity: 47.7963 cm^3
• Polarizability: 17.442451 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true