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

• ChemBase编号: 92885
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3
• InChIKey: KLDBKWMXUMLYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[4-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[4-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• 别名: tert-butyl 4-[4-(hydroxymethyl)benzyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[4-(hydroxymethyl)benzyl]piperazine-1-carboxylate; 4-[4-(Hydroxymethyl)benzyl]piperazine, N1-BOC protected 95%

登记号

• CAS号: 622381-67-3
• MDL号: MFCD06658975
• PubChem SID: 162079583
• PubChem CID: 2795518

理论计算性质

• Acid pKa: 15.004932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6051398
• LogD (pH = 7.4): 1.8032782
• Log P: 1.8945575
• 摩尔折射率: 87.1671 cm^3
• 极化性: 33.893894 Å^3
• 极化表面积: 53.01 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: 56-58°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%