tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 68562
• 分子式: C11H16F3NO5S
• 平均质量: 331.3086496
• 单一同位素质量: 331.07012828
• SMILES: C1C=C(CCN1C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
• InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(trifluoromethanesulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonate; tert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate; 4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester; tert-butyl 4-[(trifluoromethyl)sulfonyloxy]-5,6-dihydropyridine-1(2H)-carboxylate

登记号

• CAS号: 138647-49-1
• MDL号: MFCD09997858
• PubChem SID: 162034293
• PubChem CID: 10991161

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3493938
• LogD (pH = 7.4): 2.3493938
• Log P: 2.3493938
• 摩尔折射率: 67.9987 cm^3
• 极化性: 26.508759 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 96%; 97%