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

• ChemBase ID: 64630
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(c(nc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ncsc1C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)11-4-8-6/h4H,3H2,1-2H3
• InChIKey: SNOLCJGSEPTCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: 5-Methylthiazole-4-carboxylic acid ethyl ester; Ethyl 5-methylthiazole-4-carboxylate

Database IDs

• CAS Number: 61323-26-0
• MDL Number: MFCD18427704
• PubChem SID: 162030369
• PubChem CID: 12300671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8240279
• LogD (pH = 7.4): 1.8240346
• Log P: 1.8240347
• Molar Refractivity: 42.7246 cm^3
• Polarizability: 16.223803 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%