sodium 2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 237281
• Molecular Formular: C14H14NNaO2S
• Molecular Mass: 283.32123
• Monoisotopic Mass: 283.06429397
• SMILES: n1c(scc1CC(=O)[O-])c1ccc(cc1)C(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1csc(n1)c1ccc(cc1)C(C)C.[Na+]
• InChI: InChI=1S/C14H15NO2S.Na/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17;/h3-6,8-9H,7H2,1-2H3,(H,16,17);/q;+1/p-1
• InChIKey: FLXMYGRAMHRTAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: sodium 2-[2-(4-isopropylphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: sodium [2-(4-isopropylphenyl)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD06688758
• PubChem SID: 164293191
• PubChem CID: 23678902

CALCULATED PROPERTIES

• Acid pKa: 4.422934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8066106
• LogD (pH = 7.4): 1.048678
• Log P: 3.9254167
• Molar Refractivity: 92.3315 cm^3
• Polarizability: 27.903131 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.557

Product Information

• Purity: 95%