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

• ChemBase编号: 40435
• 分子式: C15H13ClF3N3O2S
• 平均质量: 391.7958296
• 单一同位素质量: 391.03691001
• SMILES: c1(c(sc2c1CCN(c1ncc(cc1Cl)C(F)(F)F)C2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N3O2S/c1-24-14(23)11-8-2-3-22(6-10(8)25-12(11)20)13-9(16)4-7(5-21-13)15(17,18)19/h4-5H,2-3,6,20H2,1H3
• InChIKey: NWUBXLKKYZCTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: Methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-p yridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine; 2-[2-Amino-4,7-dihydro-3-(methoxycarbonyl)thieno[2,3-c]pyridin-6(5H)-yl]-3-chloro-5-(trifluoromethyl)pyridine; 2-Amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(methoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine; Methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate 97%; methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine-3-carboxylate

登记号

• MDL号: MFCD00180791
• PubChem SID: 162045198
• PubChem CID: 1483737

理论计算性质

• Acid pKa: 17.650782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.603694
• LogD (pH = 7.4): 4.6077065
• Log P: 4.607758
• 摩尔折射率: 90.1194 cm^3
• 极化性: 32.406708 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151 °C; 149-151°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%