1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol

• ChemBase ID: 277477
• Molecular Formular: C12H12BrNOS
• Molecular Mass: 298.19878
• Monoisotopic Mass: 296.98229701
• SMILES: s1c(c(nc1c1ccc(cc1)Br)C)C(O)C
• Canonical SMILES: Brc1ccc(cc1)c1nc(c(s1)C(O)C)C
• InChI: InChI=1S/C12H12BrNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6,8,15H,1-2H3
• InChIKey: QMRHMRNGDXFMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
• Synonyms: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD16112741
• PubChem SID: 164333387
• PubChem CID: 53621255

CALCULATED PROPERTIES

• Acid pKa: 14.087281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3384702
• LogD (pH = 7.4): 3.3385947
• Log P: 3.3385963
• Molar Refractivity: 79.6011 cm^3
• Polarizability: 27.202623 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%