tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase编号: 40186
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)CO
• Canonical SMILES: OCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3
• InChIKey: OOVPQKQFSDFRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)indole-1-carboxylate
• 别名: tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate; tert-Butyl 3-(hydroxymethyl)indole-1-carboxylate; 3-Hydroxymethyl-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 3-Hydroxymethyl-1H-indole-1-carboxylic Acid tert-Butyl Ester; 1-Boc-3-Hydroxymethylindole; tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-1H-indole, N-BOC protected

登记号

• CAS号: 96551-22-3
• MDL号: MFCD05864717
• PubChem SID: 162044949
• PubChem CID: 11075767

理论计算性质

• Acid pKa: 14.934219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.297718
• LogD (pH = 7.4): 2.2977178
• Log P: 2.297718
• 摩尔折射率: 68.6599 cm^3
• 极化性: 27.941761 Å^3
• 极化表面积: 51.46 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: Chloroform; Dichloromethane
• 外观: Light Brown Solid
• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%; 97%

详细说明

Toronto Research Chemicals - H946760

Can be used in the preparation of arylpiperidinones for treatment of inflammation.