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

• ChemBase ID: 87055
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: n1c(C)sc(c1CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C8H11NO2S/c1-5-7(4-8(10)11-3)9-6(2)12-5/h4H2,1-3H3
• InChIKey: AUEJOXGQRQYLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dimethyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(dimethyl-1,3-thiazol-4-yl)acetate
• Synonyms: Methyl (2,5-dimethyl-1,3-thiazol-4-yl)acetate; methyl 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetate; Methyl 2-(2,5-diMethylthiazol-4-yl)acetate

Database IDs

• CAS Number: 306937-37-1
• MDL Number: MFCD02677686
• PubChem SID: 162074171
• PubChem CID: 2801571

CALCULATED PROPERTIES

• Acid pKa: 19.744583
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5655578
• LogD (pH = 7.4): 1.5703948
• Log P: 1.5704569
• Molar Refractivity: 46.4681 cm^3
• Polarizability: 17.97433 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/0.2mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%