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

• ChemBase ID: 244885
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(ncc(s1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ncc(s1)C
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)4-7-9-5-6(2)12-7/h5H,3-4H2,1-2H3
• InChIKey: HCTNVNBGBWGLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-methyl-1,3-thiazol-2-yl)acetate
• Synonyms: ethyl 2-(5-methyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD16834293
• PubChem SID: 164300795
• PubChem CID: 62651520

CALCULATED PROPERTIES

• Acid pKa: 19.665985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7948098
• LogD (pH = 7.4): 1.7958809
• Log P: 1.7958946
• Molar Refractivity: 46.6252 cm^3
• Polarizability: 18.053396 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%