1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine

• ChemBase编号: 53510
• 分子式: C12H24N6O2P2
• 平均质量: 346.305482
• 单一同位素质量: 346.1435973
• SMILES: P(=O)(N1CC1)(N1CC1)N1CCN(P(=O)(N2CC2)N2CC2)CC1
• Canonical SMILES: O=P(N1CC1)(N1CC1)N1CCN(CC1)P(=O)(N1CC1)N1CC1
• InChI: InChI=1S/C12H24N6O2P2/c19-21(15-5-6-15,16-7-8-16)13-1-2-14(4-3-13)22(20,17-9-10-17)18-11-12-18/h1-12H2
• InChIKey: RWNNRGBCWXOVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine
• IUPAC传统名: 1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine
• 别名: 1,4-Bis[bis(1-aziridinyl)phosphoryl]piperazine; Dipin

登记号

• CAS号: 738-99-8
• MDL号: MFCD00405583
• PubChem SID: 162058273
• PubChem CID: 96563

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -3.834525
• LogD (pH = 7.4): -3.8345006
• Log P: -3.8345003
• 摩尔折射率: 85.4626 cm^3
• 极化性: 34.9672 Å^3
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 生物活性机理: Alkylating agent

产品相关信息

• 应用领域: Cytostatic; Immunosuppressant useful in treatment of cancer of larynx

参考文献

• Savin, Yu.I. et al., Khim.-Farm. Zh., 1976, 10, 49; Pharm. Chem. J. (Engl. Transl.), 1976, 10, 1627, (synth, metab)
• Chistyakov, V.V. et al., Khim.-Farm. Zh., 1984, 18, 1290; 1985, 19, 599; Pharm. Chem. J. (Engl. Transl.), 1984, 18, 732; 1985, 19, 351, (ms, metab)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BJC250