sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate

• ChemBase ID: 154187
• Molecular Formular: C15H20ClNaO5
• Molecular Mass: 338.75907
• Monoisotopic Mass: 338.0896957
• SMILES: c1cc(ccc1OCCCCCC[C@@]1(CO1)C(=O)[O-])Cl.O.[Na+]
• Canonical SMILES: Clc1ccc(cc1)OCCCCCC[C@@]1(CO1)C(=O)[O-].O.[Na+]
• InChI: InChI=1S/C15H19ClO4.Na.H2O/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;;/h5-8H,1-4,9-11H2,(H,17,18);;1H2/q;+1;/p-1/t15-;;/m1../s1
• InChIKey: WENJLJJSJDAJDN-QCUBGVIVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate
• IUPAC Traditional name: sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate
• Synonyms: R(+)-2-[6-(4-Chlorophenoxy)hexyl]-oxirane-2-carboxylic acid sodium salt hydrate; (+)-Etomoxir sodium salt hydrate

Database IDs

• CAS Number: 828934-41-4(anhydrous)
• MDL Number: MFCD11044452
• PubChem SID: 24724474; 162248326
• PubChem CID: 23675376

CALCULATED PROPERTIES

• Acid pKa: 3.7363098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1143193
• LogD (pH = 7.4): 0.58756644
• Log P: 3.8780446
• Molar Refractivity: 86.3452 cm^3
• Polarizability: 29.850824 Å^3
• Polar Surface Area: 61.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: freely soluble
• Apperance: white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H18ClO4 · Na · H2O

DETAILS

Sigma Aldrich - E1905

Biochem/physiol Actions
Irreversible O-carnitine palmitoyltransferase-1 (CPT-1) inhibitor; PPARα activator
Packaging
Store tightly sealed, protected from exposure to light