methyl 2,6-difluoropyridine-3-carboxylate

• ChemBase ID: 806192
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O(C(=O)c1ccc(nc1F)F)C
• Canonical SMILES: COC(=O)c1ccc(nc1F)F
• InChI: InChI=1S/C7H5F2NO2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3
• InChIKey: FTFGRVXYRDOUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-difluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,6-difluoropyridine-3-carboxylate
• Synonyms: METHYL 2,6-DIFLUORONICOTINATE

Database IDs

• CAS Number: 117671-02-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8323156
• LogD (pH = 7.4): 1.8323156
• Log P: 1.8323156
• Molar Refractivity: 38.3886 cm^3
• Polarizability: 13.497458 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%