methyl 5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 64484
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(ncsc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncsc1C
• InChI: InChI=1S/C6H7NO2S/c1-4-5(6(8)9-2)7-3-10-4/h3H,1-2H3
• InChIKey: FFDBALRFBPEJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 5-methylthiazole-4-carboxylate

Database IDs

• CAS Number: 68751-05-3
• MDL Number: MFCD11109386
• PubChem SID: 162030223
• PubChem CID: 37818647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4672198
• LogD (pH = 7.4): 1.4672266
• Log P: 1.4672267
• Molar Refractivity: 37.976 cm^3
• Polarizability: 14.404209 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: 96%