disodium 5-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate

• ChemBase编号: 175882
• 分子式: C14H8N2Na2O6
• 平均质量: 346.20266
• 单一同位素质量: 346.01777455
• SMILES: c1cc(cc(c1O)C(=O)[O-])/N=N/c1ccc(c(c1)C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)[O-])O)ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2
• InChIKey: ZJEFYLVGGFISGT-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate; disodium 5-[(E)-2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate
• IUPAC传统名: disodium olsalazine(2-); disodium 5-[(E)-2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate
• 别名: 3,3'-(1,2-Diazenediyl)bis[6-hydroxybenzoic Acid Sodium Salt; 3,3’-Azobis(6-hydroxybenzoic Acid) Sodium Salt; Azodisal Sodium; Disodium Azodisalicylate; C.I. 14130; CJ-91B; Chrome Yellow AS; Dipentum; Sodium Azodisalicylate; Olsalazine Sodium Salt; Olsalazine Sodium

登记号

• CAS号: 6054-98-4
• PubChem SID: 164231792
• PubChem CID: 54727588

理论计算性质

• Acid pKa: 2.926956
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.11579686
• LogD (pH = 7.4): -2.4937713
• Log P: 4.3871746
• 摩尔折射率: 100.5254 cm^3
• 极化性: 27.413101 Å^3
• 极化表面积: 145.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Water
• 外观: Yellow Solid
• 熔点: 240°C (dec)

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - O586000

Dimer of Mesalazine (M258100), an anti-inflammatory drug used in the treatment of inflammatory bowel disease and ulcerative colitis.

参考文献

• Willoughby, C.P., Gut, 23. 1081 (1982)
• Scand, J., et al.: Gastroenterol, 20, 607 (1982)
• Wadworth, A.N., et al.: Drugs, 41, 647 (1991)