ethyl 2-(piperazin-1-yl)acetate

• ChemBase编号: 88703
• 分子式: C8H16N2O2
• 平均质量: 172.22484
• 单一同位素质量: 172.12117776
• SMILES: N1(CC(=O)OCC)CCNCC1
• Canonical SMILES: CCOC(=O)CN1CCNCC1
• InChI: InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
• InChIKey: MTFCXMJOGMHYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(piperazin-1-yl)acetate
• IUPAC传统名: ethyl 2-(piperazin-1-yl)acetate
• 别名: 1-哌嗪乙酸乙酯; 1-哌嗪乙酸乙酯; N-(碳乙氧甲基)哌嗪; 1-(乙氧基羰甲基)哌嗪; 1-(Ethoxycarbonylmethyl)piperazine; Ethyl (piperazin-1-yl)acetate; Ethyl 1-piperazineacetate; 1-Piperazineacetic Acid Ethyl Ester; 2-(Piperazin-1-yl)acetic Acid Ethyl Ester; 4-(Carboethoxymethyl)piperazine; Ethyl 1-Piperazinylacetate; Ethyl 2-(piperazin-1-yl)acetate; Ethyl 2-Piperazinoacetate; Ethyl Piperazinoacetate; N-(Carboethoxymethyl)piperazine; N-(Ethoxycarbonylmethyl)piperazine; Piperazin-1-ylacetic Acid Ethyl Ester; N-(Ethoxycarbonylmethyl)piperazine; 1-(Ethoxycarbonylmethyl)piperazine; N-(Carboethoxymethyl)-piperazine; Ethyl 1-piperazineacetate; Ethyl piperazinoacetate; ethyl piperazin-1-ylacetate

登记号

• CAS号: 40004-08-8
• EC号: 254-745-3
• MDL号: MFCD00040739
• Beilstein号: 743260
• PubChem SID: 24882180; 162075624
• PubChem CID: 207112

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.481506
• LogD (pH = 7.4): -2.1687684
• Log P: -0.36507356
• 摩尔折射率: 46.3458 cm^3
• 极化性: 18.562765 Å^3
• 极化表面积: 41.57 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

• 溶解度: Chloroform; Methanol
• 外观: Clear Thick Oil
• 沸点: 127°C/13mm
• 密度: 1.048; 1.048 g/mL at 20 °C(lit.)
• 折射率: 1.4740; n20/D 1.472
• 疏水性(logP): 0.418

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Air Sensitive; Irritant
• 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: UN2735
• 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: 26-36; 26-36/37/39-45
• TSCA收录: 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: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 96%
• Empirical Formula (Hill Notation): C8H16N2O2

详细说明

Sigma Aldrich - 61897

包装
5, 25 g in glass bottle
Warning
刺激剂

Toronto Research Chemicals - E891400

N-(Ethoxycarbonylmethyl)piperazine is used in the preparation of aralkylpiperazine- and aryl-substituted hydrazines, particularly benzylpiperazineacetyl hydrazones of hydroxyaryl aldehydes, as selective inducers of apoptosis and activators of procaspases

参考文献

• Nakagawara, A., et al.: Cancer Res., 57, 4578 (1997)
• Denault, J., et al.: J. Biol. Chem., 278, 34042 (1997)
• Traven, A., et al.: Cancer Cell, 5, 107 (1997)
• Becattini, B., et al.: Chem. Biol., 11, 389 (1997)