ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate

• ChemBase编号: 41341
• 分子式: C13H14ClF3N2O2S
• 平均质量: 354.7756696
• 单一同位素质量: 354.04166104
• SMILES: C(=C\N(C)C)(/Sc1ncc(cc1Cl)C(F)(F)F)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C\N(C)C)/Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O2S/c1-4-21-12(20)10(7-19(2)3)22-11-9(14)5-8(6-18-11)13(15,16)17/h5-7H,4H2,1-3H3/b10-7+
• InChIKey: IEUAGZGULCCDBS-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate; ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate
• IUPAC传统名: ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate; ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate
• 别名: Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-(dimethylamino)acrylate; Ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio-3-(dimethylamino)acrylate

登记号

• MDL号: MFCD00664271
• PubChem SID: 162046104
• PubChem CID: 2774346

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3878088
• LogD (pH = 7.4): 3.4742243
• Log P: 3.4754453
• 摩尔折射率: 82.1193 cm^3
• 极化性: 30.231537 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 105 °C; 102-105°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%