1-(2-methyl-1,3-thiazol-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 241507
• Molecular Formular: C6H8BrNOS
• Molecular Mass: 222.10282
• Monoisotopic Mass: 220.95099688
• SMILES: n1c(csc1C)C(=O)C.Br
• Canonical SMILES: Cc1scc(n1)C(=O)C.Br
• InChI: InChI=1S/C6H7NOS.BrH/c1-4(8)6-3-9-5(2)7-6;/h3H,1-2H3;1H
• InChIKey: JJVAETZBBXNXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06795588
• PubChem SID: 164297417
• PubChem CID: 12362481

CALCULATED PROPERTIES

• Acid pKa: 14.54369
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69855344
• LogD (pH = 7.4): 0.69860053
• Log P: 0.6986012
• Molar Refractivity: 35.7379 cm^3
• Polarizability: 13.654815 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%