methyl (2E)-2-(N-hydroxyimino)-4-oxo-4-(pyridin-3-yl)butanoate

• ChemBase ID: 263517
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: C(=N\O)(\CC(=O)c1cnccc1)/C(=O)OC
• Canonical SMILES: O/N=C(/C(=O)OC)\CC(=O)c1cccnc1
• InChI: InChI=1S/C10H10N2O4/c1-16-10(14)8(12-15)5-9(13)7-3-2-4-11-6-7/h2-4,6,15H,5H2,1H3/b12-8+
• InChIKey: XWTDDNYGJCQGHP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-(N-hydroxyimino)-4-oxo-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: methyl (2E)-2-(N-hydroxyimino)-4-oxo-4-(pyridin-3-yl)butanoate
• Synonyms: methyl 2-(N-hydroxyimino)-4-oxo-4-(pyridin-3-yl)butanoate

Database IDs

• MDL Number: MFCD13196102
• PubChem SID: 164319427
• PubChem CID: 45792355

CALCULATED PROPERTIES

• Acid pKa: 3.3378181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93316436
• LogD (pH = 7.4): -1.4784662
• Log P: 0.12867737
• Molar Refractivity: 54.5848 cm^3
• Polarizability: 20.97303 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%