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

• ChemBase ID: 263412
• Molecular Formular: C11H7ClNNaO2S
• Molecular Mass: 275.68655
• Monoisotopic Mass: 274.97837143
• SMILES: n1c(scc1c1ccc(cc1)Cl)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1scc(n1)c1ccc(cc1)Cl.[Na+]
• InChI: InChI=1S/C11H8ClNO2S.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: BQLNGVVDWDHDEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196069
• PubChem SID: 164319322
• PubChem CID: 45792324

CALCULATED PROPERTIES

• Acid pKa: 4.2287955
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9914287
• LogD (pH = 7.4): 0.26971015
• Log P: 3.2844522
• Molar Refractivity: 72.4573 cm^3
• Polarizability: 25.018538 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): -1.264

Product Information

• Purity: 95%