tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 41189
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(N1CCN(c2ccc(cc2)CN)CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-12,17H2,1-3H3
• InChIKey: TTXMFUXVXBAVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-[4-(aminomethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzylamine; 4-[(Aminomethyl)phenyl]piperazine, N1-BOC protected 90%

登记号

• CAS号: 852180-47-3
• MDL号: MFCD03791213
• PubChem SID: 162045952
• PubChem CID: 2763841

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0462137
• LogD (pH = 7.4): -0.2088971
• Log P: 1.9543228
• 摩尔折射率: 84.7105 cm^3
• 极化性: 32.57668 Å^3
• 极化表面积: 58.8 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

• 熔点: 83-87°C; 95 - 96 °C; 95-96°C

安全信息

• 保存注意事项: Corrosive/Toxic; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 90%; 98%