2-bromo-4-(4-ethoxyphenyl)-1,3-thiazole

• ChemBase ID: 807445
• Molecular Formular: C11H10BrNOS
• Molecular Mass: 284.1722
• Monoisotopic Mass: 282.96664695
• SMILES: s1c(nc(c1)c1ccc(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C11H10BrNOS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3
• InChIKey: PNHPVZIWMWWHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(4-ethoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-ethoxyphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(4-ETHOXY-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 99983-24-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9283173
• LogD (pH = 7.4): 3.928318
• Log P: 3.928318
• Molar Refractivity: 64.8672 cm^3
• Polarizability: 26.23578 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%