sodium 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 247593
• Molecular Formular: C13H12NNaO2S
• Molecular Mass: 269.29465
• Monoisotopic Mass: 269.04864391
• SMILES: n1c(scc1CC(=O)[O-])c1ccc(cc1)CC.[Na+]
• Canonical SMILES: CCc1ccc(cc1)c1scc(n1)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C13H13NO2S.Na/c1-2-9-3-5-10(6-4-9)13-14-11(8-17-13)7-12(15)16;/h3-6,8H,2,7H2,1H3,(H,15,16);/q;+1/p-1
• InChIKey: PWZAWWRYSYPFCI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: sodium 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: sodium [2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD06673127
• PubChem SID: 164303503
• PubChem CID: 23706251

CALCULATED PROPERTIES

• Acid pKa: 4.431213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.527292
• LogD (pH = 7.4): 0.76817834
• Log P: 3.6383975
• Molar Refractivity: 87.7829 cm^3
• Polarizability: 26.064022 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 194°C
• Hydrophobicity(logP): -0.956

Product Information

• Purity: 95%