sodium 2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 104778
• Molecular Formular: C7H13NaO8
• Molecular Mass: 248.16309
• Monoisotopic Mass: 248.05081166
• SMILES: [Na+].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]
• InChI: InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1
• InChIKey: FMYOMWCQJXWGEN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC Traditional name: potassium 2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: Glucosemonocarboxylic acid; D-Glycero-D-guloheptonic acid; α-D-GLUCOHEPTONIC ACID SODIUM SALT

Database IDs

• CAS Number: 10094-62-9
• PubChem SID: 162091940
• PubChem CID: 517057

CALCULATED PROPERTIES

• Acid pKa: 3.384685
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.1422906
• LogD (pH = 7.4): -7.446819
• Log P: -4.040079
• Molar Refractivity: 55.0706 cm^3
• Polarizability: 18.217089 Å^3
• Polar Surface Area: 161.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157191

Sodium Salt