benzyl 4-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperazine-1-carboxylate

• ChemBase编号: 44509
• 分子式: C19H28BrN3O6S
• 平均质量: 506.41112
• 单一同位素质量: 505.08821863
• SMILES: S(=O)(=O)(N(C(=O)OC(C)(C)C)CCBr)N1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: BrCCN(S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28BrN3O6S/c1-19(2,3)29-18(25)23(10-9-20)30(26,27)22-13-11-21(12-14-22)17(24)28-15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
• InChIKey: SZYUVMBYYLCPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-[(2-bromoethyl)(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate
• 别名: Benzyl 4-{[(2-bromoethyl)(tert-butoxycarbonyl)amin o]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate; benzyl 4-{[(2-bromoethyl)(tert-butoxycarbonyl)amino]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• CAS号: 1017782-70-5
• MDL号: MFCD09972239
• PubChem SID: 162049272
• PubChem CID: 25918693

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6093466
• LogD (pH = 7.4): 2.6093466
• Log P: 2.6093466
• 摩尔折射率: 115.4111 cm^3
• 极化性: 45.921093 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 125 - 126 °C; 125-126°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >90%