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

• ChemBase ID: 295504
• Molecular Formular: C6H9NaO7
• Molecular Mass: 216.12123
• Monoisotopic Mass: 216.02459691
• SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)[O-])O)O.[Na+]
• Canonical SMILES: O[C@@H]1O[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-WTFUTCKNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• IUPAC Traditional name: sodium (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• Synonyms: Algin; Polymannuronic acid sodium salt; Alginic acid sodium salt, very low viscosity; Alginic acid sodium salt, low viscosity; 海藻酸钠, 极低粘度; 海藻酸钠, 低粘度

Database IDs

• CAS Number: 9005-38-3
• MDL Number: MFCD00081310
• Merck Index: 14241
• PubChem SID: 180681035
• PubChem CID: 23665711

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

Safety Information

• RTECS: AZ5820000
• TSCA Listed: 是