ethyl (2E)-2-(N-hydroxyimino)-2-(piperidin-1-yl)acetate

• ChemBase ID: 44551
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=N\O)(/N1CCCCC1)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/N1CCCCC1
• InChI: InChI=1S/C9H16N2O3/c1-2-14-9(12)8(10-13)11-6-4-3-5-7-11/h13H,2-7H2,1H3/b10-8+
• InChIKey: FZDWJXCSMDRPCX-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120209-12-3
• MDL Number: MFCD09152743
• PubChem SID: 162049314
• PubChem CID: 24213885

CALCULATED PROPERTIES

• Acid pKa: 7.5130553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1177629
• LogD (pH = 7.4): 0.8751733
• Log P: 1.1219392
• Molar Refractivity: 51.9336 cm^3
• Polarizability: 19.96232 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%