disodium 4-{pyridin-2-yl[4-(sulfonatooxy)phenyl]methyl}phenyl sulfate

• ChemBase编号: 176721
• 分子式: C18H13NNa2O8S2
• 平均质量: 481.40726
• 单一同位素质量: 480.98779694
• SMILES: c1(C(c2ccc(cc2)OS(=O)(=O)[O-])c2ccc(cc2)OS(=O)(=O)[O-])ccccn1.[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
• InChIKey: GOZDTZWAMGHLDY-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-{pyridin-2-yl[4-(sulfonatooxy)phenyl]methyl}phenyl sulfate
• IUPAC传统名: disodium 4-{pyridin-2-yl[4-(sulfonatooxy)phenyl]methyl}phenyl sulfate
• 别名: 4,4'-(2-Pyridinylmethylene)bisphenol 1,1'-Bis(hydrogen sulfate) Sodium Salt; 4,4'-(2-Pyridylmethylene)diphenol Bis(hydrogen sulfate) Disodium Salt; DA 1773; Disodium Bis[4-[(hydroxysulfonyl)oxy]phenyl](2-pyridyl)methane; Evacuol; Guttalax; Laxoberon; Neopax; Rapilax; Sodium Picosulfate; Picosulfate Sodium; Sodium Picosulphate; Sodium Picosulfate

登记号

• CAS号: 10040-45-6
• PubChem SID: 164232631
• PubChem CID: 68654

理论计算性质

• Acid pKa: -2.4894602
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9195215
• LogD (pH = 7.4): -1.9125725
• Log P: -1.5151153
• 摩尔折射率: 99.586 cm^3
• 极化性: 40.879787 Å^3
• 极化表面积: 145.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid
• 熔点: 283-286°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Sodium Salt

详细说明

Toronto Research Chemicals - P437550

Sodium picosulfate is a stimulant laxative related to bis-acedyl; used for the treatment of constipation and for evaluation of the colon by stimulation bowel movements following hydrolysis by colon bacteria. Cathartic.

参考文献

• Perego, et al.: Arzneim.-Forsch., 19, 1889 (1969)
• Evan, M., et al.: J. Br. Med., 299, 1101 (1969)
• Castillo-Garit, J., et al.: Bioorg. Med. Chem., 14, 2398 (1969)