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

• ChemBase ID: 242068
• Molecular Formular: C11H10BrNOS
• Molecular Mass: 284.1722
• Monoisotopic Mass: 282.96664695
• SMILES: s1c(ncc1C(O)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ncc(s1)C(O)C
• InChI: InChI=1S/C11H10BrNOS/c1-7(14)10-6-13-11(15-10)8-2-4-9(12)5-3-8/h2-7,14H,1H3
• InChIKey: AMWYWMJSHXIUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16834725
• PubChem SID: 164297978
• PubChem CID: 62652128

CALCULATED PROPERTIES

• Acid pKa: 13.883481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2070658
• LogD (pH = 7.4): 3.207224
• Log P: 3.207226
• Molar Refractivity: 75.0096 cm^3
• Polarizability: 25.45962 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%