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

• ChemBase ID: 97812
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: n1c(c(cc(c1)F)N)C(=O)O
• Canonical SMILES: Fc1cnc(c(c1)N)C(=O)O
• InChI: InChI=1S/C6H5FN2O2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,8H2,(H,10,11)
• InChIKey: FKAPYWMIMWHEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-fluoropyridine-2-carboxylic acid
• Synonyms: 3-Amino-5-fluoropicolinic acid; 3-Amino-2-carboxy-5-fluoropyridine; 3-Amino-5-fluoropyridine-2-carboxylic acid

Database IDs

• CAS Number: 1225225-14-8
• PubChem SID: 162084355
• PubChem CID: 71299625

CALCULATED PROPERTIES

• Acid pKa: 4.423711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36136857
• LogD (pH = 7.4): -2.1180823
• Log P: 0.76278263
• Molar Refractivity: 35.7021 cm^3
• Polarizability: 12.790588 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant