disodium 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

• ChemBase编号: 164949
• 分子式: C18H19Na2O8P
• 平均质量: 440.291961
• 单一同位素质量: 440.06129276
• SMILES: c1c(c(c(cc1/C=C\c1ccc(c(c1)OP(=O)([O-])[O-])OC)OC)OC)OC.[Na+].[Na+]
• Canonical SMILES: COc1cc(/C=C\c2ccc(c(c2)OP(=O)([O-])[O-])OC)cc(c1OC)OC.[Na+].[Na+]
• InChI: InChI=1S/C18H21O8P.2Na/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;;/h5-11H,1-4H3,(H2,19,20,21);;/q;2*+1/p-2/b6-5-
• InChIKey: VXNQMUVMEIGUJW-XNOMRPDFSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate
• IUPAC传统名: disodium 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate
• 别名: 2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol 1-(Dihydrogen phosphate) Sodium Salt; CA 4P; Combretastatin A4 Phosphate Disodium Salt; Fosbretabulin (Combretastatin A4 Phosphate,

登记号

• CAS号: 168555-66-6
• PubChem SID: 162259083
• PubChem CID: 6918309

理论计算性质

• Acid pKa: 1.6219862
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3281389
• LogD (pH = 7.4): -0.51279986
• Log P: 2.7249713
• 摩尔折射率: 97.976 cm^3
• 极化性: 38.30252 Å^3
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 229-233°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Microtubule Associated

产品相关信息

• 成盐信息: Phosphate

详细说明

Toronto Research Chemicals - C643025

Phosphorylated Combretastatin, a small organic molecule found in the bark of the African bush willow tree Combretum caffrum. Combretastatin-A4 Prodrug Induces Mitotic Catastrophe in Chronic Lymphocytic Leukemia Cell Line Independent of Caspase Activation

参考文献

• Hamel, E., et al.: Biochem. Pharmacol., 32, 3863 (1983)
• Chaplin, D.J., et al.: Br. J. Cancer, 74, S86, (1996)