1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate

• ChemBase编号: 42606
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
• IUPAC传统名: 1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
• 别名: 1-叔丁氧羰基-4-哌啶甲酸乙酯; 哌啶-1,4-二羧酸 1-叔丁基酯 4-乙酯; N-Boc-4-哌啶甲酸乙酯; 1-Boc-异哌啶酸乙酯; 1-(tert-Butoxycarbonyl)-4-(ethoxycarbonyl)piperidine; 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate 95+%; Ethyl 1-Boc-piperidine-4-carboxylate; 1-(tert-butyl) 4-ethyl tetrahydro-1,4(2H)-pyridinedicarboxylate; Ethyl 1-(tert-Butyloxycarbonyl)isonipecotate; Ethyl 1-(tert-butoxycarbonyl)-4-piperidinecarboxylate; Piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester; Ethyl N-Boc-piperidine-4-carboxylate; Ethyl N-Boc-piperidine-4-carboxylate; 1-Boc-isonipecotic acid ethyl ester; Ethyl N-Boc-piperidine-4-carboxylate; 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate

登记号

• CAS号: 142851-03-4
• MDL号: MFCD01763998
• PubChem SID: 162047369; 24884718
• PubChem CID: 2758812

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6661272
• LogD (pH = 7.4): 1.6661272
• Log P: 1.6661272
• 摩尔折射率: 67.5881 cm^3
• 极化性: 26.655312 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 120-135 °C/0.5 mmHg; 120-135°C/0.5mm; 120-135°C/0.5mm; 96 - 98 °C @ 0.05mm Hg; 96-98°C/0.05mm
• 闪点: >110 °C; >110°C(230°F); >230 °F; 110°C
• 密度: 1.046; 1.046 g/mL at 25 °C
• 折射率: 1.458; 1.4580; n20/D 1.458

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: >95%; 95+%; 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C13H23NO4

详细说明

Sigma Aldrich - 665150

Application
用于与含杂环溴化物和氯化物进行酯的钯催化 α-芳基化（生成例如 4-吡啶哌啶酯）的底物。1
包装
5, 25 g in glass bottle