tert-butyl 4-cyanopiperidine-1-carboxylate

• ChemBase编号: 66557
• 分子式: C11H18N2O2
• 平均质量: 210.27282
• 单一同位素质量: 210.13682783
• SMILES: N1(CCC(CC1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-7H2,1-3H3
• InChIKey: UQADQTBQNVARAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-cyanopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-cyanopiperidine-1-carboxylate
• 别名: 1-Boc-4-氰基哌啶; N-Boc-4-氰基哌啶; 1-Boc-4-氰哌啶,; N-Boc-4-cyanopiperidine; 1-Piperidinecarboxylic acid, 4-cyano-, 1,1-dimethylethyl ester; 1-(tert-Butoxycarbonyl)piperidine-4-carbonitrile; 4-Cyanopiperidine-1-carboxylic acid tert-butyl ester; N-tert-Butoxycarbonyl-4-cyanopiperidine; N-tert-Butoxycarbonyl-4-piperidinecarbonitrile; 1,1-Dimethylethyl 4-cyano-1-piperidinecarboxylate; 4-Cyano-1-piperidinecarboxylic acid 1,1-dimethylethyl ester; 1-Boc-4-cyanopiperidine; N-Boc-piperidine-4-carbonitrile; 1-Boc-4-Cyanopiperidine; tert-Butyl 4-cyanopiperidine-1-carboxylate; 4-Cyanopiperidine, N-BOC protected 97%; 1-Boc-piperidine-4-carbonitrile; 1-Boc-4-cyanopiperidine; tert-butyl 4-cyanopiperidine-1-carboxylate

登记号

• CAS号: 91419-52-2
• MDL号: MFCD01861223
• PubChem SID: 162032294
• PubChem CID: 1514443

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2213742
• LogD (pH = 7.4): 1.2213742
• Log P: 1.2213742
• 摩尔折射率: 57.0497 cm^3
• 极化性: 22.028181 Å^3
• 极化表面积: 53.33 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
• 外观: Yellowish Oil
• 熔点: 45-48°C; 60-63 °C; 60-63°C
• 疏水性(logP): 1.151

安全信息

• 保存注意事项: Harmful/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077; UN3439
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22; 22-36-50
• 安全公开号: 26-61; 9-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H319-H400; H331-H302-H312
• GHS警示性声明: P261-P280-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C11H18N2O2

详细说明

Sigma Aldrich - 696447

包装
1 g in glass bottle
Application
Reactant for synthesis of:
• Aminomethylated fluoropiperidines1
• Protein kinase B inhibitors2
• GlyT1 inhibitors3
• Piperidinecarboxylic acids via nitrilase-catalyzed enantioselective synthesis4Reactant for
• Replacement in CB2 receptor inhibitors5
• Double addition reactions of methyllithium and n-butyllithium to unsaturated nitriles6