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

• ChemBase ID: 101566
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: n1c(CC(=O)OCC)csc1C
• Canonical SMILES: CCOC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)4-7-5-12-6(2)9-7/h5H,3-4H2,1-2H3
• InChIKey: DWSMURKWFWKPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• Synonyms: ethyl 2-(2-methyl-1,3-thiazol-4-yl)acetate; (2-Methyl-thiazol-4-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 37128-24-8
• MDL Number: MFCD00052519
• PubChem SID: 162086803
• PubChem CID: 854815

CALCULATED PROPERTIES

• Acid pKa: 19.631163
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2801156
• LogD (pH = 7.4): 1.2813877
• Log P: 1.2814039
• Molar Refractivity: 46.1604 cm^3
• Polarizability: 18.050177 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%