tert-butyl 4-hydroxy-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase编号: 66335
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: n1(cc(c2c(cccc12)O)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1c(O)ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-7,16-17H,8H2,1-3H3
• InChIKey: GZYOILCYQLZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-hydroxy-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 4-hydroxy-3-(hydroxymethyl)indole-1-carboxylate
• 别名: 1-Boc-4-Hydroxy-3-hydroxymethylindole; 4-Hydroxy-3-hydroxymethyl-1H-indole-1-carboxylic acid tert-butyl ester; 4-Hydroxy-3-(hydroxymethyl)-1H-indole, N-BOC protected 98%

登记号

• CAS号: 914349-12-5
• MDL号: MFCD05864722
• PubChem SID: 162032073
• PubChem CID: 40428539

理论计算性质

• LogD (pH = 7.4): 1.9830778
• Log P: 1.9941527
• 摩尔折射率: 70.6408 cm^3
• 极化性: 28.545708 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.984851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9940114

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+%; 98%