ethyl 4-hydroxy-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 43362
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: c1(c(nc(s1)c1ccc(cc1)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO4S/c1-3-18-13(16)10-11(15)14-12(19-10)8-4-6-9(17-2)7-5-8/h4-7,15H,3H2,1-2H3
• InChIKey: ATRHVRUEMXFHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 924869-01-2
• MDL Number: MFCD08444006
• PubChem SID: 162048125
• PubChem CID: 18526101

CALCULATED PROPERTIES

• Acid pKa: 10.379106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9327486
• LogD (pH = 7.4): 3.9323149
• Log P: 3.932754
• Molar Refractivity: 81.6836 cm^3
• Polarizability: 27.831049 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%