disodium (2S)-2-hydroxybutanedioate

• ChemBase ID: 144596
• Molecular Formular: C4H4Na2O5
• Molecular Mass: 178.0511
• Monoisotopic Mass: 177.98541179
• SMILES: C([C@@H](C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2/t2-;;/m0../s1
• InChIKey: WPUMTJGUQUYPIV-JIZZDEOASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-hydroxybutanedioate
• IUPAC Traditional name: disodium (S)-malate
• Synonyms: L-Hydroxybutanedioic acid; L-(-)-Malic acid disodium salt; L-羟基丁二酸; L-苹果酸 二钠盐

Database IDs

• CAS Number: 138-09-0
• EC Number: 205-313-8
• MDL Number: MFCD00064542
• PubChem SID: 162238808; 24897316
• PubChem CID: 6097189

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 46.5494 cm^3
• Polarizability: 9.883143 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95-100% (enzymatic)
• Linear Formula: C4H4O5Na2

DETAILS

Sigma Aldrich - M9138

Packaging
5, 25, 100 g in poly bottle