2-bromo-4-(3-methoxy-4-methylphenyl)-1,3-thiazole

• ChemBase ID: 807451
• Molecular Formular: C11H10BrNOS
• Molecular Mass: 284.1722
• Monoisotopic Mass: 282.96664695
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)OC)Br
• Canonical SMILES: COc1cc(ccc1C)c1csc(n1)Br
• InChI: InChI=1S/C11H10BrNOS/c1-7-3-4-8(5-10(7)14-2)9-6-15-11(12)13-9/h3-6H,1-2H3
• InChIKey: HHUKPCZBXXPONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3-methoxy-4-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(3-methoxy-4-methylphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(3-METHOXY-4-METHYL-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 886367-67-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.084931
• LogD (pH = 7.4): 4.0849314
• Log P: 4.0849314
• Molar Refractivity: 65.1598 cm^3
• Polarizability: 26.165848 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%