disodium 2-hydroxybutanedioate

• ChemBase ID: 111173
• Molecular Formular: C4H4Na2O5
• Molecular Mass: 178.0511
• Monoisotopic Mass: 177.98541179
• SMILES: [Na+].[Na+].OC(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(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
• InChIKey: WPUMTJGUQUYPIV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxybutanedioate
• IUPAC Traditional name: disodium malate; dipotassium malate
• Synonyms: DL-Malic acid disodium salt; Disodium malate; Sodium malate; SODIUM DL-MALATE; DL-羟基丁二酸; DL-羟基琥珀酸 二钠盐; DL-苹果酸 二钠盐

Database IDs

• CAS Number: 676-46-0
• EC Number: 211-627-6
• MDL Number: MFCD00012466
• PubChem SID: 162096589; 24897114
• PubChem CID: 8736
• CHEMBL: 182856
• Chemspider ID: 8407
• Wikipedia Title: Sodium_malate

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

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥95% (capillary GC)

DETAILS

MP Biomedicals - 05218050

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M6773

包装
5, 25 g in poly bottle