sodium (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate hydrate

• ChemBase编号: 131297
• 分子式: C6H11NaO8
• 平均质量: 234.13651
• 单一同位素质量: 234.03516159
• SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O.O.[Na+]
• Canonical SMILES: OC1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O.O.[Na+]
• InChI: InChI=1S/C6H10O7.Na.H2O/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;;/h1-4,6-9,12H,(H,10,11);;1H2/q;+1;/p-1/t1-,2-,3+,4-,6?;;/m0../s1
• InChIKey: FDXOVWIMYQPHRO-HWZSTGBWSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate hydrate
• IUPAC传统名: sodium D-glucopyranuronate hydrate
• 别名: Sodium D-glucuronate; D-Glucuronic acid sodium salt monohydrate

登记号

• CAS号: 207300-70-7
• EC号: 239-065-7
• MDL号: MFCD12966022
• Beilstein号: 4218577
• PubChem SID: 162225575
• PubChem CID: 23662406

理论计算性质

• Acid pKa: 3.207791
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• 摩尔折射率: 46.6279 cm^3
• 极化性: 15.090313 Å^3
• 极化表面积: 130.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138 °C (dec.)(lit.)
• 比旋光度: [α]20/D +21±1°, 2 hr, c = 2% in H2O

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (NT); 97.5-102.5% (non-aqueous titration)
• 级别: puriss.
• 适用性: suitable for cell culture
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C6H9NaO7 · H2O

详细说明

Sigma Aldrich - G8645

包装
1 kg in poly bottle
5, 10, 25, 50, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. G8645.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.