ethyl (2E)-2-(N-hydroxyimino)-2-(pyridin-2-yl)acetate

• ChemBase ID: 815784
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O(C(=O)/C(=N/O)/c1ncccc1)CC
• Canonical SMILES: CCOC(=O)/C(=N/O)/c1ccccn1
• InChI: InChI=1S/C9H10N2O3/c1-2-14-9(12)8(11-13)7-5-3-4-6-10-7/h3-6,13H,2H2,1H3/b11-8+
• InChIKey: YGQZRRVGGCVMQR-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(N-hydroxyimino)-2-(pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl (2E)-2-(N-hydroxyimino)-2-(pyridin-2-yl)acetate
• Synonyms: ETHYL (2E)-(HYDROXYIMINO)(PYRIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 0.44888306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31706956
• LogD (pH = 7.4): -0.8277005
• Log P: 1.4041805
• Molar Refractivity: 49.0662 cm^3
• Polarizability: 19.016493 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%