ethyl 1-methylpiperidine-3-carboxylate

• ChemBase编号: 91297
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: N1(CC(C(=O)OCC)CCC1)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
• InChIKey: VFJJNMLPRDRTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 1-methylpiperidine-3-carboxylate
• 别名: 3-N-甲基哌啶甲酸乙酯; 1-甲基-3-哌啶甲酸乙酯; Ethyl N-methylpiperidine-3-carboxylate; 1-Methyl-nipecotic acid ethyl ester; NSC 64739; Ethyl 1-methylnipecotate; Ethyl 1-methyl-3-piperidinecarboxylate; Ethyl 1-methylpiperidine-3-carboxylate 97%; ethyl 1-methylpiperidine-3-carboxylate

登记号

• CAS号: 5166-67-6
• EC号: 225-951-0
• MDL号: MFCD00006496
• Beilstein号: 123259
• PubChem SID: 24851646; 162078001
• PubChem CID: 97981

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0785897
• LogD (pH = 7.4): -0.36330053
• Log P: 0.9218896
• 摩尔折射率: 47.7337 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

• 熔点: 59 - 61°C
• 沸点: 86-88°C; 88-89 °C/11 mmHg(lit.)
• 闪点: 154.4 °F; 68 °C
• 密度: 0.954 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.451(lit.)
• 疏水性(logP): 1.478

安全信息

• 保存注意事项: 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: 26-36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 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%
• Empirical Formula (Hill Notation): C9H17NO2

详细说明

Sigma Aldrich - 194352

包装
5 g in glass bottle
Application
Reactant for: N-demethylation of tertiary amines1 Reverse cope elimination reactions2 Regioselective oxidation3 Synthesis of chelating agents4 Sequential Michael-Michael-Dieckmann cyclizations5