tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

• ChemBase编号: 51923
• 分子式: C16H23N5O5
• 平均质量: 365.38432
• 单一同位素质量: 365.16991886
• SMILES: c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H23N5O5/c1-16(2,3)26-15(23)20-8-6-19(7-9-20)13-5-4-11(21(24)25)10-12(13)14(22)18-17/h4-5,10H,6-9,17H2,1-3H3,(H,18,22)
• InChIKey: MDKRYIYFFOVADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• 别名: 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitrobenzohydrazide; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitrobenzoic acid hydrazide; tert-Butyl 4-[2-(hydrazinocarbonyl)-4-nitrophenyl]piperazine-1-carboxylate; 4-[2-(Hydrazinocarbonyl)-4-nitrophenyl]piperazine, N1-BOC protected 95+%; tert-Butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

登记号

• MDL号: MFCD16890132
• PubChem SID: 162056686
• PubChem CID: 49757488

理论计算性质

• Acid pKa: 13.605665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3218973
• LogD (pH = 7.4): 1.3226928
• Log P: 1.3227031
• 摩尔折射率: 97.1243 cm^3
• 极化性: 35.466953 Å^3
• 极化表面积: 133.72 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: 202 - 204 °C; 202-204°C

安全信息

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

产品相关信息

• 纯度: >95%