[2-(3-bromophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 810824
• Molecular Formular: C10H8BrNOS
• Molecular Mass: 270.14562
• Monoisotopic Mass: 268.95099688
• SMILES: C(O)c1nc(sc1)c1cc(ccc1)Br
• Canonical SMILES: OCc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H8BrNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: HXKGKOOGVICYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-bromophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(3-bromophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(3-BROMO-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885280-57-9

CALCULATED PROPERTIES

• Acid pKa: 13.911429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.739626
• LogD (pH = 7.4): 2.7396827
• Log P: 2.7396836
• Molar Refractivity: 70.2845 cm^3
• Polarizability: 23.638752 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%