2,5-dimethyl 3-fluoropyridine-2,5-dicarboxylate

• ChemBase ID: 801972
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: n1c(c(cc(c1)C(=O)OC)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)F)C(=O)OC
• InChI: InChI=1S/C9H8FNO4/c1-14-8(12)5-3-6(10)7(11-4-5)9(13)15-2/h3-4H,1-2H3
• InChIKey: CRHONAIJLZCZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 3-fluoropyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 3-fluoropyridine-2,5-dicarboxylate
• Synonyms: 2,5-PYRIDINEDICARBOXYLIC ACID, 3-FLUORO-, 2,5-DIMETHYL ESTER

Database IDs

• CAS Number: 1260666-68-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0910796
• LogD (pH = 7.4): 1.0910796
• Log P: 1.0910796
• Molar Refractivity: 47.7961 cm^3
• Polarizability: 18.182575 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%