tert-butyl 4-(2-fluoro-5-nitrobenzoyl)piperazine-1-carboxylate

• ChemBase编号: 71081
• 分子式: C16H20FN3O5
• 平均质量: 353.3455032
• 单一同位素质量: 353.13869898
• SMILES: c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: O=C(c1cc(ccc1F)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20FN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-10-11(20(23)24)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
• InChIKey: LWONAYYXJOZYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-fluoro-5-nitrobenzoyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-fluoro-5-nitrobenzoyl)piperazine-1-carboxylate
• 别名: tert-butyl 4-[(2-fluoro-5-nitrophenyl)carbonyl]piperazine-1-carboxylate; tert-Butyl 4-[(2-fluoro-5-nitrophenyl)-carbonyl]piperazine-1-carboxylate

登记号

• MDL号: MFCD22373671
• PubChem SID: 162036787
• PubChem CID: 66545121

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1011891
• LogD (pH = 7.4): 2.1011891
• Log P: 2.1011891
• 摩尔折射率: 88.2214 cm^3
• 极化性: 32.646187 Å^3
• 极化表面积: 95.67 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: 117 - 118 °C; 117-118°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%