8,11-dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4,7,12-hexahydro-1,4-diazatetraphene-7,12-dione

• ChemBase编号: 174656
• 分子式: C22H26N4O6
• 平均质量: 442.46504
• 单一同位素质量: 442.18523457
• SMILES: c1(ccc(c2c1C(=O)c1c(C2=O)c2c(cc1NCCNCCO)N(CCN2)CCO)O)O
• Canonical SMILES: OCCNCCNc1cc2N(CCO)CCNc2c2c1C(=O)c1c(C2=O)c(O)ccc1O
• InChI: InChI=1S/C22H26N4O6/c27-9-6-23-3-4-24-12-11-13-20(25-5-7-26(13)8-10-28)19-16(12)21(31)17-14(29)1-2-15(30)18(17)22(19)32/h1-2,11,23-25,27-30H,3-10H2
• InChIKey: GJMHXLAWJIOZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,11-dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4,7,12-hexahydro-1,4-diazatetraphene-7,12-dione
• IUPAC传统名: 8,11-dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-2,3-dihydro-1H-1,4-diazatetraphene-7,12-dione
• 别名: 1,2,3,4-Tetrahydro-8,11-dihydroxy-4-(2-hydroxyethyl)-6-[[2-[(2-hydroxyethyl)amino]ethyl]amino]naphtho[2,3-f]quinoxaline-7,12-dione; Mitoxantrone Impurity D; Mitoxantrone (2-Hydroxyethyl)piperazine Impurity(Mitoxantrone Impurity D)

登记号

• CAS号: 137132-70-8
• PubChem SID: 164230566
• PubChem CID: 132032

理论计算性质

• Acid pKa: 9.721892
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -0.9579377
• LogD (pH = 7.4): 0.57296854
• Log P: 1.7270659
• 摩尔折射率: 123.269 cm^3
• 极化性: 44.771217 Å^3
• 极化表面积: 154.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Dark Blue Solid
• 熔点: 175-179°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M373435

A metabolite of the anticancer agent Mitoxantrone (M373425)

参考文献

• Feafanov, A. et al.: Anticcancer Res., 19, 5341 (1999)
• Ponousis, C. et al.: Biochem. Pharmacol., 48, 2223 (1999)