2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid

• ChemBase ID: 105527
• Molecular Formular: C4H5NaO5
• Molecular Mass: 156.06927
• Monoisotopic Mass: 156.00346754
• SMILES: OC(CC(=O)O[Na])C(=O)O
• Canonical SMILES: OC(C(=O)O)CC(=O)O[Na]
• InChI: InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
• InChIKey: DOJOZCIMYABYPO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid
• IUPAC Traditional name: 2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid
• Synonyms: L(-)MALIC ACID MONOSODIUM SALT

Database IDs

• CAS Number: 68303-40-2
• PubChem SID: 162092647
• PubChem CID: 23678821

CALCULATED PROPERTIES

• Acid pKa: 2.7418923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5040689
• LogD (pH = 7.4): -4.4316874
• Log P: -0.7942
• Molar Refractivity: 23.9476 cm^3
• Polarizability: 11.999019 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02190862

Monosodium Salt
White crystalline powder
Purity: 98%