tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase编号: 42829
• 分子式: C15H20FN3O4
• 平均质量: 325.3354032
• 单一同位素质量: 325.14378436
• SMILES: c1cc(cc(c1N1CCN(CC1)C(=O)OC(C)(C)C)F)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20FN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
• InChIKey: YOLVWCABLVHASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate
• 别名: tert-Butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate; 4-(2-Fluoro-4-nitrophenyl)piperazine, N1-BOC protected; tert-Butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate; tert-Butyl 4-(2-fluoro-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• CAS号: 154590-34-8
• MDL号: MFCD08443959
• PubChem SID: 162047592
• PubChem CID: 16203508

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9112406
• LogD (pH = 7.4): 2.9112406
• Log P: 2.9112406
• 摩尔折射率: 82.774 cm^3
• 极化性: 30.881409 Å^3
• 极化表面积: 75.92 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: Oil

安全信息

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

产品相关信息

• 纯度: >95%; 95+%; 98%