tert-butyl 3-(hydroxymethyl)-6-methyl-1H-indole-1-carboxylate

• ChemBase编号: 66321
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: n1(cc(c2ccc(cc12)C)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1ccc(c2)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-10-5-6-12-11(9-17)8-16(13(12)7-10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
• InChIKey: YCSDACNYFYHMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)-6-methyl-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)-6-methylindole-1-carboxylate
• 别名: 1-Boc-3-Hydroxymethyl-6-methylindole; 3-(Hydroxymethyl)-6-methyl-1H-indole-1-carboxylic acid tert-butyl ester; 3-(Hydroxymethyl)-6-methyl-1H-indole, N-BOC protected 98%

登记号

• CAS号: 914349-04-5
• MDL号: MFCD05864708
• PubChem SID: 162032059
• PubChem CID: 40428530

理论计算性质

• Acid pKa: 14.941201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8111393
• LogD (pH = 7.4): 2.8111393
• Log P: 2.8111393
• 摩尔折射率: 73.7011 cm^3
• 极化性: 29.705374 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

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+%