5-bromo-4-methyl-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 61855
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: s1c(c(nc1C=O)C)Br
• Canonical SMILES: O=Cc1nc(c(s1)Br)C
• InChI: InChI=1S/C5H4BrNOS/c1-3-5(6)9-4(2-8)7-3/h2H,1H3
• InChIKey: WWQWQYNWIVDNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-methyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 5-Bromo-4-methyl-1,3-thiazole-2-carbaldehyde

Database IDs

• CAS Number: 95453-56-8
• MDL Number: MFCD19440535
• PubChem SID: 162027594
• PubChem CID: 56587799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.076897
• LogD (pH = 7.4): 2.0768974
• Log P: 2.0768974
• Molar Refractivity: 38.6886 cm^3
• Polarizability: 14.928985 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 44 °C; 41-44°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%