ethyl 2-(4-benzylpiperazin-1-yl)acetate

• ChemBase ID: 302431
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: CCOC(=O)CN1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)13-17-10-8-16(9-11-17)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
• InChIKey: CGEGJBMEYWWPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-benzylpiperazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-benzylpiperazin-1-yl)acetate
• Synonyms: N-Benzyl-N'-(carboethoxymethyl)piperazine; 1-Benzyl-4-(ethoxycarbonylmethyl)piperazine; 1-苄基-4-(乙氧基羰基甲基)哌嗪

Database IDs

• CAS Number: 23173-76-4
• EC Number: 000-000-0
• MDL Number: MFCD01076590
• Beilstein Number: 196868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5867772
• LogD (pH = 7.4): 1.1554725
• Log P: 1.7424475
• Molar Refractivity: 76.2531 cm^3
• Polarizability: 29.990719 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-160°C/0.8mm
• Refractive Index: 1.5183

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%