ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate

• ChemBase ID: 170368
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1ccncc1/C(=N\O)/CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC/C(=N/O)/c1cccnc1
• InChI: InChI=1S/C12H16N2O3/c1-2-17-12(15)7-3-6-11(14-16)10-5-4-8-13-9-10/h4-5,8-9,16H,2-3,6-7H2,1H3/b14-11-
• InChIKey: GJLCWKBYOATURA-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate
• IUPAC Traditional name: ethyl (5Z)-5-(N-hydroxyimino)-5-(pyridin-3-yl)pentanoate
• Synonyms: Ethyl 5-Hydroxyimino-5-(3-pyridyl)-pentanoate; δ-(Hydroxyimino)-3-pyridinepentanoic Acid Ethyl Ester; 5-Hydroxyimino-5-(3-pyridyl)-pentanoic Acid Ethyl Ester

Database IDs

• CAS Number: 1076198-21-4
• PubChem SID: 164226278
• PubChem CID: 29981270

CALCULATED PROPERTIES

• Acid pKa: 9.968845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0738878
• LogD (pH = 7.4): 1.0933634
• Log P: 1.0948341
• Molar Refractivity: 63.1376 cm^3
• Polarizability: 24.513021 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol
• Apperance: Pale Yellow Oil