sodium 2-oxoacetate hydrate

• ChemBase ID: 102497
• Molecular Formular: C2H3NaO4
• Molecular Mass: 114.03259
• Monoisotopic Mass: 113.99290286
• SMILES: O.[Na+].[O-]C(=O)C=O
• Canonical SMILES: O=CC(=O)[O-].O.[Na+]
• InChI: InChI=1S/C2H2O3.Na.H2O/c3-1-2(4)5;;/h1H,(H,4,5);;1H2/q;+1;/p-1
• InChIKey: VPWPWKBHCGJTTQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxoacetate hydrate
• IUPAC Traditional name: potassium glyoxylate hydrate; sodium glyoxylate hydrate
• Synonyms: Formylformic Acid Sodium Salt; Sodium glyoxylate monohydrate; Oxoethanoic acid sodium salt; GLYOXYLIC ACID; Sodium glyoxylate monohydrate; Glyoxylic acid sodium salt monohydrate; 乙醛酸 钠盐 一水合物; 氧代乙酸 钠盐; 乙醛酸钠 一水合物

Database IDs

• CAS Number: 918149-31-2; 2706-75-4
• EC Number: 220-298-8
• MDL Number: MFCD00150939
• Beilstein Number: 4003755
• PubChem SID: 24895175; 162088741
• PubChem CID: 23720423

CALCULATED PROPERTIES

• Acid pKa: 2.6053126
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• Molar Refractivity: 24.3371 cm^3
• Polarizability: 5.135099 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95%; ≥93%; ≥99.0% (NT)
• Grade: purum
• Linear Formula: HC(O)COONa · H2O

DETAILS

MP Biomedicals - 02101900

Sodium Salt
Crystalline
Hemihydrate
Purity: ∼95%

Sigma Aldrich - G4502

包装
1, 5 g in poly bottle