methyl 5-fluoro-2-methoxypyridine-3-carboxylate

• ChemBase ID: 292362
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: O=C(OC)c1c(OC)ncc(F)c1
• Canonical SMILES: COC(=O)c1cc(F)cnc1OC
• InChI: InChI=1S/C8H8FNO3/c1-12-7-6(8(11)13-2)3-5(9)4-10-7/h3-4H,1-2H3
• InChIKey: DDKRCQZGZYDVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-2-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-2-methoxypyridine-3-carboxylate
• Synonyms: Methyl 5-fluoro-2-methoxynicotinate

Database IDs

• CAS Number: 122433-52-7
• PubChem SID: 180677893
• PubChem CID: 14783852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3385385
• LogD (pH = 7.4): 1.3385385
• Log P: 1.3385385
• Molar Refractivity: 42.9195 cm^3
• Polarizability: 16.206976 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%