ethyl (2E)-2-(N-hydroxyimino)-2-(4-phenylpiperazin-1-yl)acetate

• ChemBase ID: 44327
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=N\O)(/N1CCN(CC1)c1ccccc1)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H19N3O3/c1-2-20-14(18)13(15-19)17-10-8-16(9-11-17)12-6-4-3-5-7-12/h3-7,19H,2,8-11H2,1H3/b15-13+
• InChIKey: GDLQYVMHPHOISI-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(N-hydroxyimino)-2-(4-phenylpiperazin-1-yl)acetate
• IUPAC Traditional name: ethyl (2E)-2-(N-hydroxyimino)-2-(4-phenylpiperazin-1-yl)acetate
• Synonyms: Ethyl 2-(hydroxyimino)-2-(4-phenylpiperazino)-acetate; ethyl 2-(hydroxyimino)-2-(4-phenylpiperazino)acetate

Database IDs

• MDL Number: MFCD09027150
• PubChem SID: 162049090
• PubChem CID: 18526271

CALCULATED PROPERTIES

• Acid pKa: 7.500558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0017319
• LogD (pH = 7.4): 1.7574574
• Log P: 2.0098128
• Molar Refractivity: 76.3402 cm^3
• Polarizability: 28.817373 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%