potassium (2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate

• ChemBase ID: 133747
• Molecular Formular: C6H9KO7
• Molecular Mass: 232.22976
• Monoisotopic Mass: 231.99853431
• SMILES: C(C(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[K+]
• Canonical SMILES: OCC(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O.[K+]
• InChI: InChI=1S/C6H10O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-5,7,9-11H,1H2,(H,12,13);/q;+1/p-1/t3-,4+,5-;/m1./s1
• InChIKey: GSFHMOMWXNDPMM-YMDUGQBDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate
• IUPAC Traditional name: potassium 5-dehydro-D-gluconate
• Synonyms: D-Xylo-5-hexulofuranosonic acid potassium salt; 5-Keto-D-gluconic acid potassium salt

Database IDs

• CAS Number: 91446-96-7
• MDL Number: MFCD00069562
• Beilstein Number: 3919618
• PubChem SID: 162228024; 24896239
• PubChem CID: 23702137

CALCULATED PROPERTIES

• Polar Surface Area: 138.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.237703
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.1885676
• LogD (pH = 7.4): -6.3860345
• Log P: -2.9467573
• Molar Refractivity: 48.2663 cm^3
• Polarizability: 15.183224 Å^3

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Impurities: ~7% water
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C6H9KO7