{1-[(tert-butoxy)carbonyl]-5-[(tert-butyldimethylsilyl)oxy]-1H-indol-2-yl}boronic acid

• ChemBase编号: 87716
• 分子式: C19H30BNO5Si
• 平均质量: 391.3417
• 单一同位素质量: 391.19863
• SMILES: n1(c2ccc(cc2cc1B(O)O)O[Si](C(C)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1c(cc2c1ccc(c2)O[Si](C(C)(C)C)(C)C)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C19H30BNO5Si/c1-18(2,3)25-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)20(23)24/h9-12,23-24H,1-8H3
• InChIKey: NXKIUYOUKLIWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(tert-butoxy)carbonyl]-5-[(tert-butyldimethylsilyl)oxy]-1H-indol-2-yl}boronic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-[(tert-butyldimethylsilyl)oxy]indol-2-ylboronic acid
• 别名: 1-Boc-5-(叔丁基二甲基硅烷)吲哚-2-硼酸; 5-(tert-Butyldimethylsilyloxy)-1H-indole-2-boronic acid, N-BOC protected 98%; 1-Boc-5-TBDMSO-2-indoleboronic acid; 1-tert-Butoxycarbonyl-5-(tert-butyldimethylsilyloxy)indole; 1-Boc-5-(tert-butyldimethylsiloxy)indole-2-boronic acid

登记号

• CAS号: 335649-61-1
• MDL号: MFCD08689532
• PubChem SID: 162074756
• PubChem CID: 22285134

理论计算性质

• Acid pKa: 8.227059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.600991
• LogD (pH = 7.4): 4.5418134
• Log P: 4.6018
• 摩尔折射率: 97.4718 cm^3
• 极化性: 43.35666 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 104-106°C; 104-106°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: 98%