methyl 5-fluoropyridine-3-carboxylate

• ChemBase ID: 54157
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(cncc(c1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1cncc(c1)F
• InChI: InChI=1S/C7H6FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
• InChIKey: PGCFLXMMCWKPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-fluoropyridine-3-carboxylate
• Synonyms: 5-Fluoro-nicotinic acid methyl ester; methyl 5-fluoropyridine-3-carboxylate

Database IDs

• CAS Number: 455-70-9
• MDL Number: MFCD01692049
• PubChem SID: 162058920
• PubChem CID: 120247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9017446
• LogD (pH = 7.4): 0.9017522
• Log P: 0.9017523
• Molar Refractivity: 36.1428 cm^3
• Polarizability: 13.637939 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+