[4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenyl]boronic acid

• ChemBase编号: 92794
• 分子式: C14H26BNO5SSi
• 平均质量: 359.32144
• 单一同位素质量: 359.13940087
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCCO[Si](C(C)(C)C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NCCO[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H26BNO5SSi/c1-14(2,3)23(4,5)21-11-10-16-22(19,20)13-8-6-12(7-9-13)15(17)18/h6-9,16-18H,10-11H2,1-5H3
• InChIKey: LYIHSUDDNJJGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenyl]boronic acid
• IUPAC传统名: 4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenylboronic acid
• 别名: 4-(N-[2-(叔丁基二甲基硅氧烷)乙基]磺酰胺基)苯硼酸; 4-(N-[2-(TBDMSO)ethyl]sulfamoyl)phenylboronic acid; N-[2-(tert-Butyldimethylsilyloxy)ethyl] 4-boronobenzenesulfonamide; 4-(N-[2-(tert-Butyldimethylsilyloxy)ethyl]sulfamoyl)benzeneboronic acid; 4-{N-[2-(tert-Butyldimethylsilyloxy)ethyl]sulphamoyl}benzeneboronic acid 96%

登记号

• CAS号: 913835-53-7
• MDL号: MFCD08436009
• PubChem SID: 162079492
• PubChem CID: 44119854

理论计算性质

• Acid pKa: 8.442835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.639409
• LogD (pH = 7.4): 2.6024973
• Log P: 2.6399
• 摩尔折射率: 83.7985 cm^3
• 极化性: 37.200108 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 106-108°C; 106-108°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 96%