methyl 6-amino-5-fluoropyridine-3-carboxylate

• ChemBase ID: 801948
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: O(C(=O)c1cc(c(nc1)N)F)C
• Canonical SMILES: COC(=O)c1cnc(c(c1)F)N
• InChI: InChI=1S/C7H7FN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3,(H2,9,10)
• InChIKey: FQBYGMXZQQGSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-fluoropyridine-3-carboxylate
• Synonyms: METHYL 6-AMINO-5-FLUORONICOTINATE

CALCULATED PROPERTIES

• Acid pKa: 17.08484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66684145
• LogD (pH = 7.4): 0.6672783
• Log P: 0.6672839
• Molar Refractivity: 41.1567 cm^3
• Polarizability: 14.813018 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%