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

• ChemBase ID: 65031
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: s1cc(nc1c1ccc(cc1)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-2-17-12(16)7-11-8-18-13(15-11)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
• InChIKey: VTDNBASRFGRNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20287-70-1
• MDL Number: MFCD01765002
• PubChem SID: 162030770
• PubChem CID: 152297

CALCULATED PROPERTIES

• Acid pKa: 19.504286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.787013
• LogD (pH = 7.4): 3.7871523
• Log P: 3.7871542
• Molar Refractivity: 81.6261 cm^3
• Polarizability: 28.395792 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%