5-amino-4-fluoropyridine-2-carboxylic acid

• ChemBase ID: 801932
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: n1c(cc(c(c1)N)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)F)N
• InChI: InChI=1S/C6H5FN2O2/c7-3-1-5(6(10)11)9-2-4(3)8/h1-2H,8H2,(H,10,11)
• InChIKey: IXSPZWVEJCALAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-4-fluoropyridine-2-carboxylic acid
• Synonyms: 5-AMINO-4-FLUOROPYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.2217145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5777311
• LogD (pH = 7.4): -3.0990314
• Log P: -0.91113347
• Molar Refractivity: 35.7021 cm^3
• Polarizability: 12.78883 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%