ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate

• ChemBase编号: 43514
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: N1(C(=O)OCC)CCN(CC(c2cc(Cl)ccc2)O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(c1cccc(c1)Cl)O
• InChI: InChI=1S/C15H21ClN2O3/c1-2-21-15(20)18-8-6-17(7-9-18)11-14(19)12-4-3-5-13(16)10-12/h3-5,10,14,19H,2,6-9,11H2,1H3
• InChIKey: VFBWFDKKLOJBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
• 别名: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]-tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate

登记号

• CAS号: 486439-08-1
• MDL号: MFCD08689678
• PubChem SID: 162048277
• PubChem CID: 11109772

理论计算性质

• Acid pKa: 14.023762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4047719
• LogD (pH = 7.4): 1.9254358
• Log P: 1.9384654
• 摩尔折射率: 82.0615 cm^3
• 极化性: 32.111206 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 51 - 53 °C; 51-53°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%