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

• ChemBase ID: 72036
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(sc(c1C)C=O)OC
• Canonical SMILES: COc1nc(c(s1)C=O)C
• InChI: InChI=1S/C6H7NO2S/c1-4-5(3-8)10-6(7-4)9-2/h3H,1-2H3
• InChIKey: FGAIXPLELSFGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937676-32-9
• MDL Number: MFCD09693820
• PubChem SID: 162037270
• PubChem CID: 16494860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1349292
• LogD (pH = 7.4): 1.1349293
• Log P: 1.1349293
• Molar Refractivity: 38.1625 cm^3
• Polarizability: 14.403904 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT