ethyl 2-(1,3-thiazol-2-yl)acetate

• ChemBase ID: 68334
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: C(=O)(Cc1sccn1)OCC
• Canonical SMILES: CCOC(=O)Cc1nccs1
• InChI: InChI=1S/C7H9NO2S/c1-2-10-7(9)5-6-8-3-4-11-6/h3-4H,2,5H2,1H3
• InChIKey: OTMKLBXQEYBHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,3-thiazol-2-yl)acetate
• Synonyms: Ethyl 2-(thiazol-2-yl)acetate

Database IDs

• CAS Number: 141704-11-2
• MDL Number: MFCD12114489
• PubChem SID: 162034065
• PubChem CID: 21835228

CALCULATED PROPERTIES

• Acid pKa: 19.466808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.14978
• LogD (pH = 7.4): 1.1500306
• Log P: 1.1500338
• Molar Refractivity: 41.5689 cm^3
• Polarizability: 16.30471 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%