ethyl 2-(2-fluoropyridin-3-yl)-2-oxoacetate

• ChemBase ID: 241203
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(C(=O)C(=O)OCC)c(nccc1)F
• Canonical SMILES: CCOC(=O)C(=O)c1cccnc1F
• InChI: InChI=1S/C9H8FNO3/c1-2-14-9(13)7(12)6-4-3-5-11-8(6)10/h3-5H,2H2,1H3
• InChIKey: FDSOHOMXMPVURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-fluoropyridin-3-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-fluoropyridin-3-yl)-2-oxoacetate
• Synonyms: ethyl 2-(2-fluoropyridin-3-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD11976835
• PubChem SID: 164297113
• PubChem CID: 53419373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.545483
• LogD (pH = 7.4): 1.545483
• Log P: 1.545483
• Molar Refractivity: 46.8476 cm^3
• Polarizability: 17.429863 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%