tert-butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 42834
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1(c(nnc1S)C1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)S)OC(C)(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-7-5-9(6-8-17)10-14-15-11(20)16(10)4/h9H,5-8H2,1-4H3,(H,15,20)
• InChIKey: NKFMQMVGMYAMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-(4-methyl-5-sulphanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate; 4-[4-Methyl-5-thio-4H-1,2,4-triazol-3-yl]piperidine, N-BOC protected

登记号

• MDL号: MFCD09607927
• PubChem SID: 162047597
• PubChem CID: 24213812

理论计算性质

• Acid pKa: 7.609813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4019966
• LogD (pH = 7.4): 1.2065458
• Log P: 1.4052931
• 摩尔折射率: 81.4762 cm^3
• 极化性: 30.72066 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 228 - 230 °C; 228-230°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%