methyl 2-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 64317
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(nc(sc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(n1)C
• InChI: InChI=1S/C6H7NO2S/c1-4-7-5(3-10-4)6(8)9-2/h3H,1-2H3
• InChIKey: FZERNAIKPVSQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-methylthiazole-4-carboxylate

Database IDs

• CAS Number: 6436-60-8
• MDL Number: MFCD09870034
• PubChem SID: 162030056
• PubChem CID: 14812829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9444227
• LogD (pH = 7.4): 0.94443053
• Log P: 0.9444306
• Molar Refractivity: 37.3604 cm^3
• Polarizability: 14.40279 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%