tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate

• ChemBase编号: 40191
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)CO
• Canonical SMILES: OCc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
• InChIKey: OYKYYDIURXPHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)-5-methoxyindole-1-carboxylate
• 别名: tert-Butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate; 1-Boc-3-Hydroxymethyl-5-methoxyindole; tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-5-methoxy-1H-indole, N-BOC protected 98%

登记号

• CAS号: 600136-09-2
• MDL号: MFCD05864718
• PubChem SID: 162044954
• PubChem CID: 10934730

理论计算性质

• Acid pKa: 14.977334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1400466
• LogD (pH = 7.4): 2.1400466
• Log P: 2.1400466
• 摩尔折射率: 75.1231 cm^3
• 极化性: 30.454914 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139 °C; 137-139°C

安全信息

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

产品相关信息

• 纯度: >95%; 95+%; 97%