ethyl 3-fluoro-2-methylpyridine-4-carboxylate

• ChemBase ID: 292357
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: O=C(OCC)c1ccnc(C)c1F
• Canonical SMILES: CCOC(=O)c1ccnc(c1F)C
• InChI: InChI=1S/C9H10FNO2/c1-3-13-9(12)7-4-5-11-6(2)8(7)10/h4-5H,3H2,1-2H3
• InChIKey: XQSHBGAAYLGXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluoro-2-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-fluoro-2-methylpyridine-4-carboxylate
• Synonyms: Ethyl 3-fluoro-2-methylisonicotinate

Database IDs

• CAS Number: 1260784-53-9
• PubChem SID: 180677888
• PubChem CID: 70701080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.389635
• LogD (pH = 7.4): 1.3899267
• Log P: 1.3899304
• Molar Refractivity: 45.4829 cm^3
• Polarizability: 17.202139 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%