ethyl (4E)-4-(N-hydroxyimino)-4-(pyridin-3-yl)butanoate

• ChemBase ID: 170366
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1ccncc1/C(=N/O)/CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CC/C(=N\O)/c1cccnc1
• InChI: InChI=1S/C11H14N2O3/c1-2-16-11(14)6-5-10(13-15)9-4-3-7-12-8-9/h3-4,7-8,15H,2,5-6H2,1H3/b13-10+
• InChIKey: GKSBRLHWUSPCQF-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4E)-4-(N-hydroxyimino)-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: ethyl (4E)-4-(N-hydroxyimino)-4-(pyridin-3-yl)butanoate
• Synonyms: Ethyl 5-Hydroxyimino-5-(3-pyridyl)butanoate; γ-(Hydroxyimino)-3-pyridinebutanoic Acid Ethyl Ester; 5-Hydroxyimino-5-(3-pyridyl)butanoic Acid Ethyl Ester

Database IDs

• CAS Number: 60234-66-4
• PubChem SID: 164226276
• PubChem CID: 46781750

CALCULATED PROPERTIES

• Acid pKa: 9.714968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6293899
• LogD (pH = 7.4): 0.6478434
• Log P: 0.65026546
• Molar Refractivity: 58.5366 cm^3
• Polarizability: 22.679234 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid