methyl 1,2-thiazole-5-carboxylate

• ChemBase ID: 801041
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1nccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccns1
• InChI: InChI=1S/C5H5NO2S/c1-8-5(7)4-2-3-6-9-4/h2-3H,1H3
• InChIKey: SEHOXOITNPIETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 1,2-thiazole-5-carboxylate
• Synonyms: Isothiazole-5-carboxylic acid methyl ester

Database IDs

• CAS Number: 15901-66-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0787722
• LogD (pH = 7.4): 1.0787756
• Log P: 1.0787756
• Molar Refractivity: 33.8084 cm^3
• Polarizability: 12.681147 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%