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

• ChemBase ID: 168814
• Molecular Formular: C15H18ClKO4
• Molecular Mass: 336.85232
• Monoisotopic Mass: 336.05306842
• SMILES: [C@@]1(CCCCCCOc2ccc(cc2)Cl)(OC1)C(=O)[O-].[K+]
• Canonical SMILES: Clc1ccc(cc1)OCCCCCC[C@@]1(CO1)C(=O)[O-].[K+]
• InChI: InChI=1S/C15H19ClO4.K/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);/q;+1/p-1/t15-;/m1./s1
• InChIKey: WBBGJSPIXZAHCU-XFULWGLBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
• IUPAC Traditional name: potassium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
• Synonyms: (R)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic Acid Potassium Salt; (2R)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic Acid Potassium Salt; R-(+)-Etomoxir Carboxylate, Potassium Salt

Database IDs

• CAS Number: 132308-39-5
• PubChem SID: 162262946
• PubChem CID: 23706479

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: Methnol; Water
• Apperance: White Solid
• Melting Point: 194-197°C

Safety Information

• Storage Condition: Refrigerator