ethyl 5-fluoropyridine-3-carboxylate

• ChemBase ID: 22551
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1cc(cnc1)F)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)F
• InChI: InChI=1S/C8H8FNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
• InChIKey: GAOUAPNRNSFZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-fluoropyridine-3-carboxylate
• Synonyms: Ethyl 5-fluoronicotinate

Database IDs

• CAS Number: 22620-29-7
• MDL Number: MFCD01692096
• PubChem SID: 160985858
• PubChem CID: 211184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2585526
• LogD (pH = 7.4): 1.2585602
• Log P: 1.2585603
• Molar Refractivity: 40.8914 cm^3
• Polarizability: 15.451703 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false