ethyl 2-[(2E)-4-(2-chloroacetyl)piperazin-2-ylidene]acetate

• ChemBase ID: 246121
• Molecular Formular: C10H15ClN2O3
• Molecular Mass: 246.6907
• Monoisotopic Mass: 246.07712003
• SMILES: N1(C(=O)CCl)C/C(=C\C(=O)OCC)/NCC1
• Canonical SMILES: CCOC(=O)/C=C\1/NCCN(C1)C(=O)CCl
• InChI: InChI=1S/C10H15ClN2O3/c1-2-16-10(15)5-8-7-13(4-3-12-8)9(14)6-11/h5,12H,2-4,6-7H2,1H3/b8-5+
• InChIKey: SXTFZKJGYHVVDG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-4-(2-chloroacetyl)piperazin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-4-(2-chloroacetyl)piperazin-2-ylidene]acetate
• Synonyms: ethyl (2E)-[4-(chloroacetyl)piperazin-2-ylidene]acetate

Database IDs

• MDL Number: MFCD06660791
• PubChem SID: 164302031
• PubChem CID: 6235461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19973655
• LogD (pH = 7.4): -0.1991487
• Log P: -0.1991412
• Molar Refractivity: 61.3639 cm^3
• Polarizability: 23.235634 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%