ethyl (2E)-2-(N-hydroxyimino)-2-(1H-imidazol-1-yl)acetate

• ChemBase ID: 44323
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: C(=N\O)(/n1cncc1)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/n1cncc1
• InChI: InChI=1S/C7H9N3O3/c1-2-13-7(11)6(9-12)10-4-3-8-5-10/h3-5,12H,2H2,1H3/b9-6+
• InChIKey: PKCGPWVDIRYRLZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(N-hydroxyimino)-2-(1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl (2E)-2-(N-hydroxyimino)-2-(imidazol-1-yl)acetate
• Synonyms: Ethyl 2-(hydroxyimino)-2-(1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 95080-92-5
• MDL Number: MFCD09027146
• PubChem SID: 162049086
• PubChem CID: 13414227

CALCULATED PROPERTIES

• Acid pKa: 5.640838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5497628
• LogD (pH = 7.4): -1.0155466
• Log P: -0.5645312
• Molar Refractivity: 43.713 cm^3
• Polarizability: 16.810642 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%