1,4-bis(aziridin-1-yl)butane-2,3-dione

• ChemBase编号: 162167
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: C(=O)(C(=O)CN1CC1)CN1CC1
• Canonical SMILES: O=C(C(=O)CN1CC1)CN1CC1
• InChI: InChI=1S/C8H12N2O2/c11-7(5-9-1-2-9)8(12)6-10-3-4-10/h1-6H2
• InChIKey: MBDPCQCAKDHMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(aziridin-1-yl)butane-2,3-dione
• IUPAC传统名: 1,4-bis(aziridin-1-yl)butane-2,3-dione
• 别名: 1,4-Bis(1-aziridinyl)-2,3-butanedione Dihydrobromide

登记号

• CAS号: 90434-64-3
• PubChem SID: 162256302
• PubChem CID: 45088981

理论计算性质

• Acid pKa: 15.904503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16904074
• LogD (pH = 7.4): -0.16461016
• Log P: -0.16455343
• 摩尔折射率: 44.4608 cm^3
• 极化性: 17.230938 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B407500

Used for synthesis of some 2,3-butanedione derivatives as potential amebicides.

参考文献

• Iyer, R.N., et al.: Annals Biochem. Exper. Med., Suppl. 20, 511 (1960)