sodium 2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 102749
• Molecular Formular: C6H11NaO7
• Molecular Mass: 218.13711
• Monoisotopic Mass: 218.04024697
• SMILES: [Na+].OCC(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(=O)[O-])O)O)O)O.[Na+]
• InChI: InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
• InChIKey: UPMFZISCCZSDND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: potassium 2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: 2,3,4,5,6-Pentahydroxycaproic acid; D-Gluconate sodium salt; Sodium D-gluconate; D-GLUCONIC ACID SODIUM SALT

Database IDs

• CAS Number: 527-07-1
• EC Number: 208-407-7
• PubChem SID: 162090297
• PubChem CID: 517056

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ5235000

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02102913

Sodium Salt
Purity: 98% min.
Crystalline