sodium (3S)-3-(4-chlorophenyl)-4-hydroxybutanoate

• ChemBase ID: 164550
• Molecular Formular: C10H10ClNaO3
• Molecular Mass: 236.62737
• Monoisotopic Mass: 236.02161614
• SMILES: c1c(ccc(c1)[C@@H](CO)CC(=O)[O-])Cl.[Na+]
• Canonical SMILES: OC[C@H](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/t8-;/m1./s1
• InChIKey: YNPCWJFLKBMRIL-DDWIOCJRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3S)-3-(4-chlorophenyl)-4-hydroxybutanoate
• IUPAC Traditional name: sodium (3S)-3-(4-chlorophenyl)-4-hydroxybutanoate
• Synonyms: (S)-4-Chloro-β-(hydroxymethyl)benzenepropanoic Acid Sodium Salt; (S)-β-(p-Chlorophenyl)-γ-hydroxybutyric Acid Sodium Salt; (S)-3-(4-Chlorophenyl)-4-hydroxybutyric Acid Sodium Salt

Database IDs

• PubChem SID: 162258685
• PubChem CID: 71314800

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: 20.631721 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: >236°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C379533

The S-enantiomer of Baclofen (B108000) metabolite.