ethyl 2-(2-ethyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 33611
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: n1c(CC(=O)OCC)csc1CC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)CC
• InChI: InChI=1S/C9H13NO2S/c1-3-8-10-7(6-13-8)5-9(11)12-4-2/h6H,3-5H2,1-2H3
• InChIKey: KVBFDTCGTQSRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026881
• PubChem SID: 160996918
• PubChem CID: 23033529

CALCULATED PROPERTIES

• Acid pKa: 19.611946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9809383
• LogD (pH = 7.4): 1.9819272
• Log P: 1.9819398
• Molar Refractivity: 50.7873 cm^3
• Polarizability: 19.877855 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false