disodium 5-(2-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazen-1-yl)-2-hydroxybenzoate hydrate

• ChemBase编号: 154786
• 分子式: C17H15N3Na2O7
• 平均质量: 419.29644
• 单一同位素质量: 419.0705384
• SMILES: c1cc(ccc1C(=O)NCCC(=O)[O-])/N=N/c1ccc(c(c1)C(=O)[O-])O.O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)[O-])O.O.[Na+].[Na+]
• InChI: InChI=1S/C17H15N3O6.2Na.H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;1H2/q;2*+1;/p-2
• InChIKey: ZZZXQZHSFPVNCR-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-(2-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazen-1-yl)-2-hydroxybenzoate hydrate
• IUPAC传统名: disodium 5-(2-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazen-1-yl)-2-hydroxybenzoate hydrate
• 别名: 5-[4-(2-Carboxyethylcarbamoyl)phenylazo]salicylic acid disodium salt hydrate; Balsalazide disodium salt hydrate

登记号

• CAS号: 213594-60-6(anhydrous)
• MDL号: MFCD18632541
• PubChem SID: 162248924
• PubChem CID: 57086142

理论计算性质

• Acid pKa: 3.0649273
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0041051
• LogD (pH = 7.4): -3.6215541
• Log P: 3.1724694
• 摩尔折射率: 116.0474 cm^3
• 极化性: 33.316666 Å^3
• 极化表面积: 154.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: nwg
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C17H13N3Na2O6 · xH2O

详细说明

Sigma Aldrich - B5438

Biochem/physiol Actions
Balsalazide has antioxidative and anti-inflammatory properties. It inhibits superoxide production and was found to scavenge hypochlorite radicals.1 Balsalazide was shown to inhibit lipid peroxidation in rat intestinal mucosa.2 It was also shown to inhibit azoxymethane-induced colon carcinogenesis.3 In vivo, basalazide is cleaved through azoreduction to produce 4-aminobenzoyl-β-alanine, an inert carrier moiety, and 5-aminosalicylic acid (5-ASA).