(2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid

• ChemBase编号: 42333
• 分子式: C12H11ClF3N3O3
• 平均质量: 337.6822496
• 单一同位素质量: 337.04410357
• SMILES: c1(cc(c(nc1)NCCNC(=O)/C=C/C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)O)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3O3/c13-8-5-7(12(14,15)16)6-19-11(8)18-4-3-17-9(20)1-2-10(21)22/h1-2,5-6H,3-4H2,(H,17,20)(H,18,19)(H,21,22)/b2-1+
• InChIKey: MHUPELJVPONAMK-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid; 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid; 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid
• 别名: 4-[(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)amino]-4-oxo-2-butenoic acid; 4-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)amino]-4-oxo-2-butenoic acid; Maleic acid mono-2-[3-chloro-5-(trifluoromethyl)pyrid-2-ylamino]ethylamide; 4-{2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethylamino}-4-oxobut-2-enoic acid

登记号

• MDL号: MFCD00202686
• PubChem SID: 162047096
• PubChem CID: 5708411

理论计算性质

• 极化性: 26.523186 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.1606526
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.66372204
• LogD (pH = 7.4): -1.9133527
• Log P: 0.5723317
• 摩尔折射率: 74.5438 cm^3

分子性质

理化性质

• 熔点: 166 - 167 °C; 166-167°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%