ethyl 2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 807466
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: s1c(nc(c1)C(=O)OCC)c1c(cc(cc1)Br)C
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1C)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-3-17-13(16)11-7-18-12(15-11)10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3
• InChIKey: JUFOENVERKCIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-BROMO-2-METHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886368-25-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4851174
• LogD (pH = 7.4): 4.485118
• Log P: 4.485118
• Molar Refractivity: 85.4339 cm^3
• Polarizability: 29.240599 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%