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

• ChemBase ID: 287345
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: O=C(c1nc(C)cs1)OC
• Canonical SMILES: COC(=O)c1scc(n1)C
• InChI: InChI=1S/C6H7NO2S/c1-4-3-10-5(7-4)6(8)9-2/h3H,1-2H3
• InChIKey: QYBUZTKTDPPXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14542-15-5
• MDL Number: MFCD08275081
• PubChem SID: 180672876
• PubChem CID: 11435075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94443023
• LogD (pH = 7.4): 0.9444306
• Log P: 0.9444306
• Molar Refractivity: 37.3604 cm^3
• Polarizability: 14.407819 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%