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

• ChemBase ID: 801477
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: OC(=O)c1cc(ncc1F)N
• Canonical SMILES: Nc1ncc(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H5FN2O2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: SWXMQSZBMMOIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260671-28-0

CALCULATED PROPERTIES

• Acid pKa: 5.1360893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19908601
• LogD (pH = 7.4): -1.9226154
• Log P: 0.32138982
• Molar Refractivity: 36.3876 cm^3
• Polarizability: 12.78564 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%