tert-butyl 4-(phenylamino)piperidine-1-carboxylate

• ChemBase编号: 41953
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(N1CCC(Nc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-14(10-12-18)17-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
• InChIKey: HTIWISWAPVQGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(phenylamino)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(phenylamino)piperidine-1-carboxylate
• 别名: tert-Butyl 4-anilinotetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-anilinotetrahydro-1(2H)-pyridinecarboxylate; 4-(Phenylamino)piperidine, N1-BOC protected 95%; 1-Boc-4-(Phenylamino)piperidine; tert-butyl 4-(phenylamino)piperidine-1-carboxylate; 4-(Phenylamino)-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-Phenylaminopiperidine-1-carboxylic Acid tert-Butyl Ester; 1-(tert-Butyloxycarbonyl)-4-(phenylamino)piperidine; N-tert-Butoxycarbonyl-4-anilinopiperidine

登记号

• CAS号: 125541-22-2
• MDL号: MFCD02102489
• PubChem SID: 162046716
• PubChem CID: 1491502

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3090744
• LogD (pH = 7.4): 2.372109
• Log P: 2.372975
• 摩尔折射率: 81.4033 cm^3
• 极化性: 31.055279 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Tetrahydrofuran
• 外观: Pale Brown Solid
• 熔点: 135 - 137°C; 136 - 137 °C; 136-137°C
• 疏水性(logP): 3.186

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%; 95%; 95+%

详细说明

Toronto Research Chemicals - B807000

Intermediate in the preparation of Fentanyl derivatives.

参考文献

• Thoma, G., et al.: Bioorg. Med. Chem. Lett., 18, 2000 (2008)
• Le Bourdonnec, B., et al.: Bioorg. Med. Chem. Lett., 18, 336 (2008)