ethyl 1-methylpiperidine-4-carboxylate

• ChemBase编号: 69504
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: N1(CCC(CC1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3
• InChIKey: JWXOOQCMGJBSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methylpiperidine-4-carboxylate
• IUPAC传统名: ethyl 1-methylpiperidine-4-carboxylate
• 别名: 1-甲基哌啶-4-羧酸乙酯; 1-甲基-哌啶-4-甲酸乙基酯; 1-甲基-4-哌啶甲酸乙酯; Ethyl N-methylisonipecotate; 1-Methylpiperidine-4-carboxylic acid ethyl ester; Ethyl 1-methylpiperidine-4-carboxylate; Ethyl 1-methylpiperidine-4-carboxylate; N-Methyl ethyl isonipecotate

登记号

• CAS号: 24252-37-7
• MDL号: MFCD00130015
• PubChem SID: 162035230
• PubChem CID: 11062856

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.940124
• LogD (pH = 7.4): -0.16771603
• Log P: 0.76598215
• 摩尔折射率: 47.8877 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 29.54 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

• 闪点: 188.6 °F; 87 °C
• 密度: 0.963 g/mL at 25 °C
• 折射率: n20/D 1.450

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; 37/38-41
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H17NO2

详细说明

Sigma Aldrich - 724165

包装
1 g in glass bottle
Application
Reactant for synthesis of:
• Piperidine derivatives as inhibitors of S. aureus and E. coli enoyl-ACP reductase1
• GABAA receptor agonists2
• Water-soluble DNA-binding subunits for analogues of cytotoxic antibiotic CC-1065 and their prodrugs3
• Tricyclic pharmaceuticals4
• 5-HT3 antagonists5