tert-butyl 2-oxopiperidine-1-carboxylate

• ChemBase编号: 37569
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1CCCN(C1=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3
• InChIKey: ULMHMJAEGZPQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-oxopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-oxopiperidine-1-carboxylate
• 别名: 1-Boc-2-哌啶酮; 2-Oxo-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 2-Oxopiperidine-1-carboxylate; 2-Oxopiperidine-1-carboxylic Acid tert-Butyl Ester; N-tert-Butoxycarbonyl-2-piperidinone; 1-(tert-Butoxycarbonyl)-2-piperidone; tert-Butyl 2-oxo-1-piperidinecarboxylate; 1-Boc-2-piperidone; tert-Butyl 2-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-oxopiperidine; tert-Butyl 2-oxopiperidine-1-carboxylate; Piperidin-2-one, N-BOC protected; N-Boc-2-Piperidone; 1-N-Boc-2-piperidone

登记号

• CAS号: 85908-96-9
• EC号: 000-000-0
• MDL号: MFCD02179046
• Beilstein号: 4674955
• PubChem SID: 161000876
• PubChem CID: 7577838

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5268185
• LogD (pH = 7.4): 1.5268185
• Log P: 1.5268185
• 摩尔折射率: 51.854 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: Chloroform; Methanol
• 外观: Off-White Low Melting Solid
• 熔点: 29-36 °C; 29-36°C; 34-37°C
• 闪点: >110 °C; >230 °F; 110°C
• 疏水性(logP): 2.05

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Harmful
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3082
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 50
• 安全公开号: 61
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H319-H400
• GHS警示性声明: P273-P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

产品相关信息

• 纯度: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H17NO3

详细说明

Sigma Aldrich - 688207

包装
5 g in glass bottle

Toronto Research Chemicals - B690595

Intermediate in the preparation of various biological inhibitors.

参考文献

• Chonan, T., et al.: Bioorg. Med. Chem. Lett., 19, 6645 (2009)
• Bunnage, M., et al.: J. Med. Chem., 50, 6095 (2009)