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

• ChemBase ID: 282260
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(nccs1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nccs1
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-5-7-2-3-10-5/h2-3H,4H2,1H3
• InChIKey: WWLVLGCOTMQMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14619299
• PubChem SID: 180667791
• PubChem CID: 23067436

CALCULATED PROPERTIES

• Acid pKa: 19.467009
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.792972
• LogD (pH = 7.4): 0.7932226
• Log P: 0.7932258
• Molar Refractivity: 36.8203 cm^3
• Polarizability: 14.4841 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%