methyl 5-fluoro-6-methylpyridine-2-carboxylate

• ChemBase ID: 287803
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: O=C(OC)c1nc(C)c(F)cc1
• Canonical SMILES: Cc1nc(ccc1F)C(=O)OC
• InChI: InChI=1S/C8H8FNO2/c1-5-6(9)3-4-7(10-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: IZTDWPKQBPEJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-6-methylpyridine-2-carboxylate
• Synonyms: Methyl 5-fluoro-6-methylpicolinate

Database IDs

• CAS Number: 1245647-61-3
• MDL Number: MFCD14706514
• PubChem SID: 180673334
• PubChem CID: 52987941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2189684
• LogD (pH = 7.4): 1.2189727
• Log P: 1.2189728
• Molar Refractivity: 40.3623 cm^3
• Polarizability: 15.387824 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%