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

• ChemBase ID: 124803
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C8H5FN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
• InChIKey: RPGXDJQIUNYMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07801061
• PubChem SID: 162219156
• PubChem CID: 5311906

CALCULATED PROPERTIES

• Acid pKa: 4.070386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70538515
• LogD (pH = 7.4): -2.3406618
• Log P: 0.6529849
• Molar Refractivity: 42.9915 cm^3
• Polarizability: 15.452618 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%