2-(4-methyl-1,3-thiazol-5-yl)acetaldehyde

• ChemBase ID: 811822
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: C(C=O)c1scnc1C
• Canonical SMILES: Cc1ncsc1CC=O
• InChI: InChI=1S/C6H7NOS/c1-5-6(2-3-8)9-4-7-5/h3-4H,2H2,1H3
• InChIKey: DAUKAGZEHGMNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-5-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-5-yl)acetaldehyde
• Synonyms: 4-METHYL-5-THIAZOLEACETALDEHYDE

Database IDs

• CAS Number: 18764-34-6

CALCULATED PROPERTIES

• Acid pKa: 11.881448
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3746918
• LogD (pH = 7.4): 0.3749622
• Log P: 0.3749802
• Molar Refractivity: 36.0242 cm^3
• Polarizability: 13.656462 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%