tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase编号: 67182
• 分子式: C13H16BrNO2
• 平均质量: 298.17564
• 单一同位素质量: 297.03644076
• SMILES: N1(CCc2cc(ccc12)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
• InChIKey: UOCVSZYBRMGQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
• 别名: 1,1-Dimethylethyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate; 5-Bromo-1-(tert-butyloxycarbonyl)-2,3-dihydro-1H-indole; 5-Bromo-2,3-dihydroindole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 5-Bromoindole-1-carboxylic Acid tert-Butyl Ester; tert-Butyl 5-bromoindoline-1-carboxylate; tert-Butyl 5-bromoindoline-1-carboxylate; 1-Boc-5-bromoindoline

登记号

• CAS号: 261732-38-1
• MDL号: MFCD08059280
• PubChem SID: 162032918
• PubChem CID: 21865438

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.556914
• LogD (pH = 7.4): 3.556914
• Log P: 3.556914
• 摩尔折射率: 70.3985 cm^3
• 极化性: 27.170109 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid

安全信息

• 保存注意事项: IRRITANT
• 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: false; 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: 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - B683980

Protected 5-Bromoindoline (B684610). A brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. 5-Bromoindoline is used in the synthetic preparation of biologically active compounds such as selective human β3 adrene

参考文献

• Mathvink, R.J. et al.: Bioorg. Med. Chem. Lett., 9, 1869 (1999)
• Medici, R. et al.: Biotechnol. Lett., 33, 1999 (1999)