ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride

• ChemBase编号: 53740
• 分子式: C15H20ClFN2O4
• 平均质量: 346.7817032
• 单一同位素质量: 346.10956303
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)OCC)CC2)cc(c(c1)F)C.Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cc(C)c(cc1[N+](=O)[O-])F.Cl
• InChI: InChI=1S/C15H19FN2O4.ClH/c1-3-22-15(19)11-4-6-17(7-5-11)13-8-10(2)12(16)9-14(13)18(20)21;/h8-9,11H,3-7H2,1-2H3;1H
• InChIKey: PYAINGQIYTYMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride
• 别名: Ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)-piperidine-4-carboxylate hydrochloride; ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride

登记号

• MDL号: MFCD18157660
• PubChem SID: 162058503
• PubChem CID: 53396461

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2531483
• LogD (pH = 7.4): 3.253209
• Log P: 3.2532098
• 摩尔折射率: 80.9685 cm^3
• 极化性: 29.649557 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142 - 145 °C; 142-145°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%