methyl 1,3-thiazole-2-carboxylate

• ChemBase ID: 288823
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: O=C(c1nccs1)OC
• Canonical SMILES: COC(=O)c1nccs1
• InChI: InChI=1S/C5H5NO2S/c1-8-5(7)4-6-2-3-9-4/h2-3H,1H3
• InChIKey: YRMZUOPMHMPNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-thiazole-2-carboxylate
• IUPAC Traditional name: methyl 1,3-thiazole-2-carboxylate
• Synonyms: Methyl thiazole-2-carboxylate; Methyl 2-Thiazolecarboxylate

Database IDs

• CAS Number: 55842-56-3
• PubChem SID: 180674354
• PubChem CID: 7567660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81306
• LogD (pH = 7.4): 0.81306046
• Log P: 0.81306046
• Molar Refractivity: 32.7689 cm^3
• Polarizability: 12.670788 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%