tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase编号: 167731
• 分子式: C19H28BNO4
• 平均质量: 345.24092
• 单一同位素质量: 345.21113878
• SMILES: B1(c2ccc3c(c2)CCN3C(=O)OC(C)(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H28BNO4/c1-17(2,3)23-16(22)21-11-10-13-12-14(8-9-15(13)21)20-24-18(4,5)19(6,7)25-20/h8-9,12H,10-11H2,1-7H3
• InChIKey: OOORQXGLIKPNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
• 别名: tert-Butyl 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate; 2,3-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 2,3-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylic Acid tert-Butyl Ester; 1-Boc-indoline-5-boronic acid pinacol ester; tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate

登记号

• CAS号: 837392-67-3; 1235451-62-3
• MDL号: MFCD12408237
• PubChem SID: 162261864
• PubChem CID: 18451469

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4366
• LogD (pH = 7.4): 4.4366
• Log P: 4.4366
• 摩尔折射率: 92.4308 cm^3
• 极化性: 38.043976 Å^3
• 极化表面积: 48.0 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Solid

安全信息

• 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: 97%; 98%

详细说明

Toronto Research Chemicals - D449810

Intermediate for the preparation of deazapurines, thienopyrimidines and furopyrimidines as phosphoinositide 3-kinase inhibitors useful in the treatment of diseases.