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

• ChemBase ID: 270105
• Molecular Formular: C12H10BrNOS
• Molecular Mass: 296.1829
• Monoisotopic Mass: 294.96664695
• SMILES: c1(sc(c(n1)C)C(=O)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C12H10BrNOS/c1-7-11(8(2)15)16-12(14-7)9-5-3-4-6-10(9)13/h3-6H,1-2H3
• InChIKey: BLHKTKQSRMWGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615022
• PubChem SID: 164326015
• PubChem CID: 50986291

CALCULATED PROPERTIES

• Acid pKa: 14.7636175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.247009
• LogD (pH = 7.4): 3.2470183
• Log P: 3.2470186
• Molar Refractivity: 78.7692 cm^3
• Polarizability: 26.672972 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.472

Product Information

• Purity: 95%