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

• ChemBase ID: 156488
• Molecular Formular: C6H9NaO7
• Molecular Mass: 216.12123
• Monoisotopic Mass: 216.02459691
• SMILES: [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O.[Na+]
• Canonical SMILES: OC1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)O)O.[Na+]
• InChI: InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2+,3+,4-,6?;/m0./s1
• InChIKey: MSXHSNHNTORCAW-KSSASCOMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• IUPAC Traditional name: sodium (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• Synonyms: D-Galacturonic acid sodium salt; D-半乳糖醛酸 钠盐

Database IDs

• CAS Number: 14984-39-5
• MDL Number: MFCD06201013
• PubChem SID: 24886627; 162250626; 24885114
• PubChem CID: 23693089

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

• Optical Rotation: [α]/D +36.5±2°, 5 hr, c = 10 in H2O; [α]/D +36.5±2°, 5 hr, c = 10% 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: ≥98.0% (T)
• Empirical Formula (Hill Notation): C6H9NaO7

DETAILS

Sigma Aldrich - 73960

Packaging
5, 25 g in poly bottle