2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase编号: 40441
• 分子式: C14H10ClF3N4S
• 平均质量: 358.7692096
• 单一同位素质量: 358.02667968
• SMILES: c1(c(sc2c1CCN(c1ncc(cc1Cl)C(F)(F)F)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N4S/c15-10-3-7(14(16,17)18)5-21-13(10)22-2-1-8-9(4-19)12(20)23-11(8)6-22/h3,5H,1-2,6,20H2
• InChIKey: JFVWWXWKGBBGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• 别名: 2-Amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridiny l]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbo; 2-Amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile; 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

登记号

• MDL号: MFCD00180796
• PubChem SID: 162045204
• PubChem CID: 1483744

理论计算性质

• Acid pKa: 19.29561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8063133
• LogD (pH = 7.4): 3.8103256
• Log P: 3.8103771
• 摩尔折射率: 83.8157 cm^3
• 极化性: 29.728485 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 202 °C; 199-202°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%