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

• ChemBase ID: 302372
• Molecular Formular: C6H9NaO7
• Molecular Mass: 216.12123
• Monoisotopic Mass: 216.02459691
• SMILES: [C@@H]1(C([C@@H](OC(C1O)C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: O[C@@H]1OC(C(=O)[O-])C([C@H](C1O)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-;/m1./s1
• InChIKey: MSXHSNHNTORCAW-PJGJDWKESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• IUPAC Traditional name: sodium (4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• Synonyms: D-Glucuronic acid sodium salt monohydrate; Sodium D-glucuronate monohydrate; D-葡萄糖酸钠一单水合物

Database IDs

• CAS Number: 207300-70-7
• EC Number: 239-065-7
• MDL Number: MFCD00151051
• Beilstein Number: 4218577

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: 134-138°C
• Optical Rotation: +21 (c=2 in water, 2h)

Safety Information

• RTECS: LZ8950000
• TSCA Listed: 否

Product Information

• Purity: 99%