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

• ChemBase编号: 77273
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CCN(c2ccc(cc2)CO)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,19H,8-12H2,1-3H3
• InChIKey: PXKYXTXYWJKTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• 别名: 4-[4-(Hydroxymethyl)phenyl]piperazine, N1-BOC protected; tert-Butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzyl alcohol; tert-butyl 4-[4-(hydroxymethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• CAS号: 158985-37-6
• MDL号: MFCD06411543
• PubChem SID: 162042146
• PubChem CID: 2795510

理论计算性质

• Acid pKa: 15.1435585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.059026
• LogD (pH = 7.4): 2.061177
• Log P: 2.0612047
• 摩尔折射率: 83.053 cm^3
• 极化性: 31.674887 Å^3
• 极化表面积: 53.01 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: 109-110°C

安全信息

• 保存注意事项: Toxic/Harmful

产品相关信息

• 纯度: 97%