sodium 3-[4-chloro(2H4)phenyl]-4-hydroxybutanoate

• ChemBase ID: 164549
• Molecular Formular: C10H10ClNaO3
• Molecular Mass: 236.62737
• Monoisotopic Mass: 236.02161614
• SMILES: c1c(ccc(c1)C(CO)CC(=O)[O-])Cl.[Na+]
• Canonical SMILES: OCC(c1ccc(cc1)Cl)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C10H11ClO3.Na/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8,12H,5-6H2,(H,13,14);/q;+1/p-1
• InChIKey: YNPCWJFLKBMRIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[4-chloro(^2H₄)phenyl]-4-hydroxybutanoate
• IUPAC Traditional name: sodium 3-[4-chloro(^2H₄)phenyl]-4-hydroxybutanoate
• Synonyms: 4-Chloro-β-(hydroxymethyl)-benzenepropanoic Acid-d4 Sodium; β-(p-Chlorophenyl-d4)-γ-hydroxybutyric Acid Sodium; 3-(4-Chlorophenyl-d4)-4-hydroxybutyric Acid Sodium Salt

Database IDs

• PubChem SID: 162258684
• PubChem CID: 71314798

CALCULATED PROPERTIES

• Acid pKa: 4.0403447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11711386
• LogD (pH = 7.4): -1.547572
• Log P: 1.5879017
• Molar Refractivity: 64.0088 cm^3
• Polarizability: 20.638268 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379532

A deuterated metabolite of Baclofen (B108000).

REFERENCES

• Ault, B., et al.: Eur. J. Pharmacol., 71, 357 (1981)