tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate

• ChemBase编号: 140870
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)CC=O
• Canonical SMILES: O=CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h9-10H,4-8H2,1-3H3
• InChIKey: PSRHRFNKESVOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate
• 别名: 4-(2-氧代乙基)哌啶-1-羧酸叔丁酯; 1-(tert-butyloxycarbonyl)-piperidine-4-acetaldehyde; 4-(2-Oxoethyl)piperidine-1-carboxylic acid, tert-butyl ester; tert-Butyl 4-(formylmethyl)piperidine-1-carboxylate; N-Boc-4-piperidineacetaldehyde; N-BOC-4-PIPERIDINEACETALDEHYDE

登记号

• CAS号: 142374-19-4
• MDL号: MFCD03425258
• PubChem SID: 162235108; 24885547
• PubChem CID: 10353694

理论计算性质

• Acid pKa: 17.818869
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1934105
• LogD (pH = 7.4): 1.1934105
• Log P: 1.1934105
• 摩尔折射率: 61.7201 cm^3
• 极化性: 24.098007 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38-42 °C
• 闪点: >110 °C; >230 °F

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H21NO3

详细说明

Sigma Aldrich - 680214

Application
用于合成 (S)-奎宁环-2-羧酸的结构单元。7用于不对称有机催化 α-乙烯化反应的底物。8
Reactant for synthesis of:
• Pim-1 inhibitors1
• Selective GPR119 agonists for type II diabetes2,3Reactant for:
• α-arylation of aldehydes4
• Enantioselective α-benzylation of aldehydes via photoredox organocatalysis5
• Enantioselective α-triflouromethylation of aldehydes6
包装
1 g in glass bottle