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

• ChemBase ID: 250314
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(scc1C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1scc(n1)C
• InChI: InChI=1S/C7H9NO2S/c1-5-4-11-6(8-5)3-7(9)10-2/h4H,3H2,1-2H3
• InChIKey: MTVVMHZOBFCPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840444
• PubChem SID: 164306224
• PubChem CID: 7130900

CALCULATED PROPERTIES

• Acid pKa: 19.498997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9244042
• LogD (pH = 7.4): 0.92459357
• Log P: 0.924596
• Molar Refractivity: 41.4118 cm^3
• Polarizability: 16.225914 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%