[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanol

• ChemBase ID: 41161
• Molecular Formular: C12H9BrN2OS
• Molecular Mass: 309.18166
• Monoisotopic Mass: 307.96189592
• SMILES: c12nc(c(n1ccs2)CO)c1ccc(cc1)Br
• Canonical SMILES: OCc1c(nc2n1ccs2)c1ccc(cc1)Br
• InChI: InChI=1S/C12H9BrN2OS/c13-9-3-1-8(2-4-9)11-10(7-16)15-5-6-17-12(15)14-11/h1-6,16H,7H2
• InChIKey: AKGPVJXKSLVBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanol
• IUPAC Traditional name: [6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanol
• Synonyms: [6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanol; [6-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl] methanol

Database IDs

• CAS Number: 439095-24-6
• MDL Number: MFCD03425764
• PubChem SID: 162045924
• PubChem CID: 2763829

CALCULATED PROPERTIES

• Acid pKa: 14.667765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6465905
• LogD (pH = 7.4): 2.6482785
• Log P: 2.6483
• Molar Refractivity: 82.5928 cm^3
• Polarizability: 28.132795 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%