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

• ChemBase ID: 131297
• Molecular Formular: C6H11NaO8
• Molecular Mass: 234.13651
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate hydrate
• IUPAC Traditional name: sodium D-glucopyranuronate hydrate
• Synonyms: Sodium D-glucuronate; D-Glucuronic acid sodium salt monohydrate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 46.6279 cm^3
• Polarizability: 15.090313 Å^3
• Polar Surface Area: 130.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +21±1°, 2 hr, c = 2% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 97.5-102.5% (non-aqueous titration)
• Grade: puriss.
• Suitability: suitable for cell culture
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C6H9NaO7 · H2O

DETAILS

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.