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

• ChemBase ID: 170313
• Molecular Formular: C4H7NaO3
• Molecular Mass: 126.08635
• Monoisotopic Mass: 126.02928837
• SMILES: C([C@H](O)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C[C@H](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/t3-;/m1./s1
• InChIKey: NBPUSGBJDWCHKC-AENDTGMFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3R)-3-hydroxy(3,4,4,4-^2H₄)butanoate
• IUPAC Traditional name: sodium (3R)-3-hydroxy(3,4,4,4-^2H₄)butanoate
• Synonyms: (3R)-3-Hydroxybutanoic Acid-d4 Sodium Salt; (R)-3-Hydroxybutanoic Acid-d4 Monosodium Salt; D-(-)-3-Hydroxybutyric Acid-d4 Monosodium Salt; (R)-(-)-Sodium 3-Hydroxybutyrate-d4; KTX 0101-d4; Sodium (R)-3-Hydroxybutyrate-d4; Sodium D-β-Hydroxybutyrate-d4; Sodium R-3-Hydroxybutyrate-d4; (R)-(-)-3-Hydroxybutyric Acid-d4 Sodium Salt

Database IDs

• CAS Number: 344298-82-4
• PubChem SID: 164226223
• PubChem CID: 71748917

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

DETAILS

Toronto Research Chemicals - H833027

Labelled (R)-(-)-3-Hydroxybutyric Acid (H833025). 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)