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

• ChemBase ID: 249978
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: n1c(scc1C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1scc(n1)C
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)4-7-9-6(2)5-12-7/h5H,3-4H2,1-2H3
• InChIKey: QFXRMMDXBTYQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51221-43-3
• MDL Number: MFCD01819872
• PubChem SID: 164305888
• PubChem CID: 574575

CALCULATED PROPERTIES

• Acid pKa: 19.498796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2812122
• LogD (pH = 7.4): 1.2814015
• Log P: 1.2814039
• Molar Refractivity: 46.1604 cm^3
• Polarizability: 18.050001 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%; 96%; 98%