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

• ChemBase ID: 263837
• Molecular Formular: C11H7FNNaO2S
• Molecular Mass: 259.2319532
• Monoisotopic Mass: 259.00792197
• SMILES: n1c(scc1c1ccc(cc1)F)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1scc(n1)c1ccc(cc1)F.[Na+]
• InChI: InChI=1S/C11H8FNO2S.Na/c12-8-3-1-7(2-4-8)9-6-16-10(13-9)5-11(14)15;/h1-4,6H,5H2,(H,14,15);/q;+1/p-1
• InChIKey: FSRQBBXZVNJVCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196179
• PubChem SID: 164319747
• PubChem CID: 45792429

CALCULATED PROPERTIES

• Acid pKa: 4.213296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5153246
• LogD (pH = 7.4): -0.20241341
• Log P: 2.8231094
• Molar Refractivity: 67.8689 cm^3
• Polarizability: 22.826578 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.834

Product Information

• Purity: 95%