tert-butyl 4-oxopiperidine-1-carboxylate

• ChemBase编号: 54290
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1CN(CCC1=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)CC1)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
• InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-oxopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-oxopiperidine-1-carboxylate
• 别名: 4-氧代-1-哌啶羧酸叔丁酯; N-Boc-4-哌啶酮; N-叔丁氧羰基-4-哌啶酮; 1-Boc-4-哌啶酮; 4-Oxo-piperidine-1-carboxylic acid tert-butyl ester; 4-Oxopiperidine, N-BOC protected; tert-Butyl 4-oxopiperidine-1-carboxylate; Piperidin-4-one, N-BOC protected 98%; N-Boc-4-piperidone; tert-Butyl 4-oxo-1-piperidinecarboxylate; 1-Boc-4-piperidone; 1-Boc-4-Piperidone; 1-(tert-Butoxycarbonyl)-4-piperidone; 4-Oxo-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-Oxo-1-piperidinecarboxylate; 1-(tert-Butoxycarbonyl)-4-oxopiperidine; 1-t-Boc-4-piperidone; tert-Butyl 4-oxopiperidine-1-carboxylate; N-(tert-Butoxycarbonyl)-4-piperidone

登记号

• CAS号: 79099-07-3
• MDL号: MFCD00151800
• Beilstein号: 3650236
• PubChem SID: 24869846; 24849492; 162059053
• PubChem CID: 735900

理论计算性质

• Acid pKa: 18.640945
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.073278
• LogD (pH = 7.4): 1.073278
• Log P: 1.073278
• 摩尔折射率: 52.1639 cm^3
• 极化性: 20.43282 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Yellow Powder
• 熔点: 65-67°C; 72-76°C; 73-77 °C; 73-77 °C(lit.); 73-77°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (HPLC); 95+%; 97%; 98%; 99%
• 级别: puriss.
• Empirical Formula (Hill Notation): C10H17NO3

详细说明

Sigma Aldrich - 461350

Application
制药结构单元。1,2,3,4
包装
100 g in poly bottle
5, 25 g in glass bottle
Warning
避免接触金属。

参考文献

• Wysong, C.L., et al.: J. Org. Chem., 61, 7650 (1996)