ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate

• ChemBase编号: 42551
• 分子式: C14H17ClF3N3O2
• 平均质量: 351.7518896
• 单一同位素质量: 351.09613914
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H17ClF3N3O2/c1-2-23-12(22)9-20-3-5-21(6-4-20)13-11(15)7-10(8-19-13)14(16,17)18/h7-8H,2-6,9H2,1H3
• InChIKey: SEMIHKPHPHQBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate
• 别名: Ethyl 2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}acetate; Ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate 97%

登记号

• MDL号: MFCD00141695
• PubChem SID: 162047314
• PubChem CID: 1500236

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.726369
• LogD (pH = 7.4): 2.767227
• Log P: 2.767773
• 摩尔折射率: 81.0741 cm^3
• 极化性: 30.05575 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 70 - 72 °C; 70-72°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%