methyl 2-(5-fluoropyridin-3-yl)propanoate

• ChemBase ID: 285202
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(C(c1cc(F)cnc1)C)OC
• Canonical SMILES: COC(=O)C(c1cncc(c1)F)C
• InChI: InChI=1S/C9H10FNO2/c1-6(9(12)13-2)7-3-8(10)5-11-4-7/h3-6H,1-2H3
• InChIKey: MBCKTRRPLCQQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-fluoropyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 2-(5-fluoropyridin-3-yl)propanoate
• Synonyms: methyl 2-(5-fluoropyridin-3-yl)propanoate

Database IDs

• MDL Number: MFCD16748982
• PubChem SID: 180670733
• PubChem CID: 56828313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2245829
• LogD (pH = 7.4): 1.2248999
• Log P: 1.224904
• Molar Refractivity: 44.7687 cm^3
• Polarizability: 17.29186 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%