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

• ChemBase ID: 98412
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: n1c(cc(c(c1)N)C(=O)O)F
• Canonical SMILES: Fc1ncc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5FN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
• InChIKey: DKYUCRYPZALEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 171178-43-1
• MDL Number: MFCD03411724
• PubChem SID: 162084844
• PubChem CID: 2762511

CALCULATED PROPERTIES

• Acid pKa: 4.2951593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45821255
• LogD (pH = 7.4): -2.1956496
• Log P: 0.77086294
• Molar Refractivity: 37.0888 cm^3
• Polarizability: 12.785667 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%