tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase编号: 66339
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: n1(cc(c2cccc(c12)OCc1ccccc1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cccc2OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)17-10-7-11-18(19(17)22)25-14-15-8-5-4-6-9-15/h4-12,23H,13-14H2,1-3H3
• InChIKey: QMFWWQIBMLWJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)indole-1-carboxylate
• 别名: 1-Boc-7-benzyloxy-3-hydroxymethylindole; 7-Benzyloxy-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester; 7-Benzyloxy-3-(hydroxymethyl)indole, N-BOC protected 98%

登记号

• CAS号: 914349-16-9
• MDL号: MFCD05864726
• PubChem SID: 162032077
• PubChem CID: 40428543

理论计算性质

• Acid pKa: 14.997319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8645198
• LogD (pH = 7.4): 3.8645198
• Log P: 3.8645198
• 摩尔折射率: 99.7357 cm^3
• 极化性: 40.060883 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

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+%