2-[4-(benzyloxy)phenyl]-4-(bromomethyl)-1,3-thiazole

• ChemBase ID: 810877
• Molecular Formular: C17H14BrNOS
• Molecular Mass: 360.26816
• Monoisotopic Mass: 358.99794707
• SMILES: s1c(nc(c1)CBr)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: BrCc1csc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H14BrNOS/c18-10-15-12-21-17(19-15)14-6-8-16(9-7-14)20-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
• InChIKey: AYYIBKOOSWXDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-4-(bromomethyl)-1,3-thiazole
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-4-(bromomethyl)-1,3-thiazole
• Synonyms: 2-(4-BENZYLOXY-PHENYL)-4-BROMOMETHYL-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.07767
• LogD (pH = 7.4): 5.077818
• Log P: 5.07782
• Molar Refractivity: 99.772 cm^3
• Polarizability: 34.918068 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%