ethyl piperidine-3-carboxylate

• ChemBase编号: 70322
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: N1CC(CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCNC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
• InChIKey: XIWBSOUNZWSFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl piperidine-3-carboxylate
• IUPAC传统名: ethyl piperidine-3-carboxylate
• 别名: 哌啶-3-甲酸乙酯; 3-哌啶甲酸乙酯; 3-Piperidinecarboxylic acid ethyl ester; NSC 158451; Ethyl 3-piperidinecarboxylate; Ethyl nipecotate; Ethyl piperidine-3-carboxylate; Ethyl nipecotate; 3-(Ethoxycarbonyl)piperidine; Ethyl piperidine-3-carboxylate 98%; Ethyl nipecotate; L-Nipecotic acid ethyl ester; Ethyl (S)-(+)-piperidine-3-carboxylate; Ethyl L-nipecotate; Ethyl piperidine-3-carboxylate; Nipecotic acid ethyl ester; D-Nipecotic acid ethyl ester; Ethyl (R)-(-)-piperidine-3-carboxylate; Ethyl D-nipecotate

登记号

• CAS号: 25137-01-3; 37675-18-6; 5006-62-2
• EC号: 225-681-3
• MDL号: MFCD03093637; MFCD00792499; MFCD00005991
• Beilstein号: 118388
• PubChem SID: 162036045; 24851647
• PubChem CID: 98969

理论计算性质

• 极化性: 17.03371 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.586615
• LogD (pH = 7.4): -1.3031387
• Log P: 0.53884166
• 摩尔折射率: 42.439 cm^3

分子性质

理化性质

• 沸点: 102-104 °C/7 mmHg(lit.); 102-104°C/7mm; 102-104°C/7mm
• 闪点: 104°C(219°F); 195.8 °F; 76°C(169°F); 90°C; 90°C(195°F); 91 °C
• 密度: 1.012; 1.012 g/mL at 25 °C(lit.); 1.043; 1.092
• 折射率: 1.46; 1.4600; 1.4700; n20/D 1.460(lit.)
• 比旋光度: +1.5 (neat); -1.5 (neat)

安全信息

• 保存注意事项: IRRITANT; Irritant; Light, Air & Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38; 37/38-41
• 安全公开号: 23-26-37/39-60; 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H318-H335; H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• 个人保护装置: Eyeshields, 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+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H15NO2

详细说明

Sigma Aldrich - 194360

包装
25, 100 g in glass bottle
Application
Reactant for synthesis of: Squalene synthase inhibitors1 4-aminomethyl-7,8-dihydroxycoumarines and their crown ether derivatives2 Spiroimidazolidinone NPC1L1 inhibitors3 Quorum sensing modulators4 Selective serotonin 5-HT6 receptor antagonists5 Oxazolidinone RNA-binding agents6