tert-butyl piperazine-1-carboxylate

• ChemBase编号: 17965
• 分子式: C9H18N2O2
• 平均质量: 186.25142
• 单一同位素质量: 186.13682783
• SMILES: C1CNCCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3
• InChIKey: CWXPZXBSDSIRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl piperazine-1-carboxylate
• IUPAC传统名: tert-butyl piperazine-1-carboxylate
• 别名: 哌嗪-1-甲酸叔丁酯; 1-Boc-哌嗪; 1-Boc-piperazine; tert-butyl tetrahydropyrazine-1(2H)-carboxylate; 1-Boc-piperazine; 1-(tert-Butoxycarbonyl)piperazine; 1-Piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 1-Piperazinecarboxylate; 1-[(1,1-Dimethylethoxy)carbonyl]piperazine; 1-Piperazinecarboxylic Acid tert-Butyl Ester; N-Boc-piperazine; N-(tert-Butoxycarbonyl)piperazine; tert-Butyl piperazine-1-carboxylate; Piperazine, N1-BOC protected 98%; tert-butyl piperazine-1-carboxylate; tert-Butyl 1-piperazinecarboxylate

登记号

• CAS号: 143238-38-4; 57260-71-6
• EC号: 000-000-0
• MDL号: MFCD00075265
• Beilstein号: 879985
• PubChem SID: 160981272; 24849328; 24861171
• PubChem CID: 143452

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7141016
• LogD (pH = 7.4): -0.0012468771
• Log P: 0.55438626
• 摩尔折射率: 50.4439 cm^3
• 极化性: 20.017399 Å^3
• 极化表面积: 41.57 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: Ethyl Acetate; Methanol; Water
• 外观: Waxy Solid
• 熔点: 42-44°C; 43-47 °C; 43-47 °C(lit.); 43-48°C; 44-48°C; 46 - 48°C; 46°C
• 沸点: 98-100°C
• 闪点: 113 °C; 113°C; 235.4 °F
• 疏水性(logP): 1.565

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Hygroscopic/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (GC); 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H18N2O2

详细说明

Sigma Aldrich - 343536

Application
制备单取代哌嗪类，例如用于合成吲唑 DNA 旋转酶抑制剂。1
通过碘催化的无溶剂 N-Boc 保护以 80% 产率制备。
包装
1, 5, 25 g in glass bottle

Sigma Aldrich - 15502

包装
5, 25 g in poly bottle

参考文献

• Pd-catalyzed C-N coupling with a variety of bromoarenes, in the presence of NaO-t-Bu and Tri(o-tolyl)phosphine, A12093, provides a route to arylpiperazines of potential pharmacological interest: Tetrahedron Lett., 39, 2219 (1998).