ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 72195
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: s1c(nc(c1C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1sc(nc1O)C
• InChI: InChI=1S/C7H9NO3S/c1-3-11-7(10)5-6(9)8-4(2)12-5/h9H,3H2,1-2H3
• InChIKey: XYSFQGYOGXKLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate; Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 89776-82-9; 20737-48-8
• MDL Number: MFCD04624836
• PubChem SID: 162037318
• PubChem CID: 45036927

CALCULATED PROPERTIES

• Acid pKa: 10.562947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.188716
• LogD (pH = 7.4): 2.1884317
• Log P: 2.18872
• Molar Refractivity: 44.5595 cm^3
• Polarizability: 16.900244 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 97%