methyl 2-amino-5-fluoropyridine-3-carboxylate

• ChemBase ID: 294660
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: O=C(OC)c1c(N)ncc(F)c1
• Canonical SMILES: COC(=O)c1cc(F)cnc1N
• InChI: InChI=1S/C7H7FN2O2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3,(H2,9,10)
• InChIKey: VGRWKPZLCURFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-fluoropyridine-3-carboxylate
• Synonyms: Methyl 2-amino-5-fluoronicotinate

Database IDs

• CAS Number: 1211535-54-4
• MDL Number: MFCD18261243
• PubChem SID: 180680191
• PubChem CID: 71463938

CALCULATED PROPERTIES

• Acid pKa: 19.197989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.316978
• LogD (pH = 7.4): 1.31728
• Log P: 1.3172839
• Molar Refractivity: 41.1567 cm^3
• Polarizability: 14.813962 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%