ethyl 2-(dimethyl-1,3-thiazol-5-yl)acetate

• ChemBase ID: 287998
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: O=C(OCC)Cc1c(C)nc(C)s1
• Canonical SMILES: CCOC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C9H13NO2S/c1-4-12-9(11)5-8-6(2)10-7(3)13-8/h4-5H2,1-3H3
• InChIKey: UVGPOIGYHQDCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(dimethyl-1,3-thiazol-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(dimethyl-1,3-thiazol-5-yl)acetate
• Synonyms: Ethyl 2-(2,4-dimethylthiazol-5-yl)acetate

Database IDs

• CAS Number: 405921-41-7
• PubChem SID: 180673529
• PubChem CID: 818176

CALCULATED PROPERTIES

• Acid pKa: 19.992191
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1575259
• LogD (pH = 7.4): 1.15934
• Log P: 1.1593633
• Molar Refractivity: 50.908 cm^3
• Polarizability: 19.799026 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%