4,5-dimethyl-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 288880
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: O=Cc1nc(C)c(C)s1
• Canonical SMILES: O=Cc1sc(c(n1)C)C
• InChI: InChI=1S/C6H7NOS/c1-4-5(2)9-6(3-8)7-4/h3H,1-2H3
• InChIKey: RRBIYJOEJILQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4,5-dimethyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 4,5-Dimethylthiazole-2-carbaldehyde

Database IDs

• CAS Number: 74531-15-0
• MDL Number: MFCD11044203
• PubChem SID: 180674411
• PubChem CID: 14598979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7879899
• LogD (pH = 7.4): 1.7880093
• Log P: 1.7880096
• Molar Refractivity: 36.9622 cm^3
• Polarizability: 13.582268 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%