ethyl 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoate

• ChemBase ID: 168506
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: c1ccncc1C(C(C(=O)OCC)(F)F)O
• Canonical SMILES: CCOC(=O)C(C(c1cccnc1)O)(F)F
• InChI: InChI=1S/C10H11F2NO3/c1-2-16-9(15)10(11,12)8(14)7-4-3-5-13-6-7/h3-6,8,14H,2H2,1H3
• InChIKey: QGXNEWUXMADUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
• IUPAC Traditional name: ethyl 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
• Synonyms: α,α-Difluoro-β-hydroxy-3-pyridinepropanoic Acid Ethyl Ester; Ethyl 2,2-Difluoro-3-hydroxy-(3-pyridinyl)propanoate

Database IDs

• CAS Number: 887355-01-3
• PubChem SID: 162262638
• PubChem CID: 45039198

CALCULATED PROPERTIES

• Acid pKa: 11.449537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9811257
• LogD (pH = 7.4): 1.0329449
• Log P: 1.0336971
• Molar Refractivity: 50.8077 cm^3
• Polarizability: 19.67588 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid