1-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 246351
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(nc(s1)CCOC)C)C(=O)C
• Canonical SMILES: COCCc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C9H13NO2S/c1-6-9(7(2)11)13-8(10-6)4-5-12-3/h4-5H2,1-3H3
• InChIKey: WBVOJSFFNUEFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

Database IDs

• MDL Number: MFCD14649864
• PubChem SID: 164302261
• PubChem CID: 61058984

CALCULATED PROPERTIES

• Acid pKa: 14.823888
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6393939
• LogD (pH = 7.4): 0.6394509
• Log P: 0.6394516
• Molar Refractivity: 51.6383 cm^3
• Polarizability: 19.798428 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%