sodium 3-hydroxy(3,4,4,4-2H4)butanoate

• ChemBase ID: 170312
• Molecular Formular: C4H7NaO3
• Molecular Mass: 126.08635
• Monoisotopic Mass: 126.02928837
• SMILES: C(C(O)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CC(O)C.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: NBPUSGBJDWCHKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy(3,4,4,4-^2H₄)butanoate
• IUPAC Traditional name: sodium 3-hydroxy(3,4,4,4-^2H₄)butanoate
• Synonyms: 3-Hydroxybutanoic Acid-d4 Sodium Salt; 3-Hydroxybutyric Acid-d4 Monosodium Salt; DL-β-Hydroxybutyric Acid-d4 Sodium Salt; Sodium 3-Hydroxybutyrate-d4; Sodium Dl-β-Hydroxybutyrate-d4; Sodium β-Hydroxybutyrate-d4; β-Hydroxybutyric Acid-d4 Sodium Salt; rac 3-Hydroxybutyric Acid-d4 Sodium Salt

Database IDs

• CAS Number: 1219804-68-8
• PubChem SID: 164226222
• PubChem CID: 71748915

CALCULATED PROPERTIES

• Acid pKa: 4.4062915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• Molar Refractivity: 34.3012 cm^3
• Polarizability: 9.2274685 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 164-166°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H833022

Labelled rac 3-Hydroxybutyric Acid (H833020). Optically active 3-hydroxybutyric acids are key intermediates of the biosynthesis and metabolism of fatty acids and exist widely in biological systems.

REFERENCES

• Freeman, J., et al.: Pediatrics, 102, 1358 (1998)
• Thio, L., et al.: Neurology, 54, 325 (1998)
• Rho, J., et al.: Epilepsia, 43, 358 (1998)