tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 53015
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1c(cc(cc1)C=O)CN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: YIKZZJRCKPEHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-(3-formylbenzyl)piperazine-1-carboxylate; tert-butyl 4-(3-formylbenzyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-formylbenzyl)piperazine-1-carboxylate; 4-(3-Formylbenzyl)piperazine, N1-BOC protected 97%

登记号

• CAS号: 850375-08-5
• MDL号: MFCD06658977
• PubChem SID: 162057778
• PubChem CID: 2795522

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9208508
• LogD (pH = 7.4): 2.3644502
• Log P: 2.3744097
• 摩尔折射率: 86.9352 cm^3
• 极化性: 33.3332 Å^3
• 极化表面积: 49.85 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: 67-68°C

安全信息

• 保存注意事项: Corrosive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%