5-amino-3-fluoropyridine-2-carboxylic acid

• ChemBase ID: 801933
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: n1c(c(cc(c1)N)F)C(=O)O
• Canonical SMILES: Nc1cnc(c(c1)F)C(=O)O
• InChI: InChI=1S/C6H5FN2O2/c7-4-1-3(8)2-9-5(4)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: IIKQFJYLWAYRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-3-fluoropyridine-2-carboxylic acid
• Synonyms: 2-PYRIDINECARBOXYLIC ACID, 5-AMINO-3-FLUORO-

Database IDs

• CAS Number: 1260669-97-3

CALCULATED PROPERTIES

• Acid pKa: 4.3583903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1507556
• LogD (pH = 7.4): -2.8758261
• Log P: 0.112782605
• Molar Refractivity: 35.7021 cm^3
• Polarizability: 12.7901945 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%