ethyl piperidine-4-carboxylate

• ChemBase编号: 70317
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCNCC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
• InChIKey: RUJPPJYDHHAEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl piperidine-4-carboxylate
• IUPAC传统名: ethyl piperidine-4-carboxylate
• 别名: 4-哌啶甲酸乙酯; 异哌啶酸乙酯; 哌啶-4-羧酸乙酯; Piperidin-4-carboxylic acid ethyl ester; Ethyl 4-piperidinecarboxylate; Ethyl isonipecotate; Ethyl piperidine-4-carboxylate; Ethyl isonipecotate; 4-(Ethoxycarbonyl)piperidine; Ethyl piperidine-4-carboxylate 97%; Ethyl piperidine-4-carboxylate; H-DL-Inp-OEt

登记号

• CAS号: 1126-09-6
• EC号: 214-416-7
• MDL号: MFCD00006003
• Beilstein号: 118419
• PubChem SID: 162036040; 24894508
• PubChem CID: 70770

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8098829
• LogD (pH = 7.4): -1.8388063
• Log P: 0.38293418
• 摩尔折射率: 42.593 cm^3
• 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

分子性质

理化性质

• 沸点: 203-205°C; 204 °C(lit.); 204°C
• 闪点: 176 °F; 80 °C; 80°C; 80°C(176°F)
• 密度: 1.02; 1.02 g/mL at 25 °C(lit.); 1.021
• 折射率: 1.4600; n20/D 1.459(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H15NO2

详细说明

Sigma Aldrich - E33505

包装
25, 100 g in glass bottle
Application
Reactant for synthesis of:
• SMN protein modulators1
• β-aryl and β-amino-substituted aliphatic esters by rhodium catalyzed tandem double bond migration/conjugate addition2
• Nitroethylenediamines by nucleophilic ring opening of nitroimidazolidinone3
• RhoA inhibitors for cardiovascular disease therapy4
• Saccharin derived Mannich bases as antimicrobials and antioxidants5Reactant for one-pot reductive amination and Suzuki-Miyaura cross coupling of formyl aryl and heteroaryl MIDA boronates6