disodium 2-oxopentanedioate dihydrate

• ChemBase ID: 103341
• Molecular Formular: C5H8Na2O7
• Molecular Mass: 226.09236
• Monoisotopic Mass: 226.00654116
• SMILES: O.O.[Na+].[Na+].[O-]C(=O)CCC(=O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)C(=O)[O-].O.O.[Na+].[Na+]
• InChI: InChI=1S/C5H6O5.2Na.2H2O/c6-3(5(9)10)1-2-4(7)8;;;;/h1-2H2,(H,7,8)(H,9,10);;;2*1H2/q;2*+1;;/p-2
• InChIKey: HSSWOFWCOAQLHZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-oxopentanedioate dihydrate
• IUPAC Traditional name: dipotassium dihydrate oxoglutarate; disodium dihydrate α ketoglutarate
• Synonyms: 2-Oxoglutaric acid disodium salt; Sodium α-ketoglutarate dibasic; α-Ketoglutaric acid disodium salt dihydrate; 2-Oxopentanedioic acid disodium salt; Sodium 2-oxoglutarate dibasic dihydrate; α-KETOGLUTARIC ACID; α-Ketoglutaric acid disodium salt hydrate; 2-氧代戊二酸 二钠盐 水合物; α-氧代戊二酸钠; 2-氧代戊二酸 二钠盐; α-酮戊二酸 二钠盐 二水合物; 2-酮戊二酸钠 二元 水合物; α-酮戊二酸 二钠盐 水合物

Database IDs

• CAS Number: 305-72-6(anhydrous); 305-72-6
• EC Number: 206-167-8
• MDL Number: MFCD00150702
• Beilstein Number: 5658566
• PubChem SID: 162090716; 24896234; 24886891
• PubChem CID: 25150810

CALCULATED PROPERTIES

• Acid pKa: 2.6639607
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.5082493
• LogD (pH = 7.4): -6.8562856
• Log P: -0.1092633
• Molar Refractivity: 50.5572 cm^3
• Polarizability: 11.140256 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥98.0% (dried material, NT)
• Impurities: ~16% water
• Quality Level: PREMIUM
• Linear Formula: NaOOCCH2CH2COCOONa · 2H2O

DETAILS

MP Biomedicals - 02151393

Disodium Salt
Dihydrate

Sigma Aldrich - 75892

Packaging
25, 100 g in glass bottle