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

• ChemBase ID: 43360
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: c1(c(nc(s1)c1cc(c(cc1)OC)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H15NO5S/c1-4-20-14(17)11-12(16)15-13(21-11)8-5-6-9(18-2)10(7-8)19-3/h5-7,16H,4H2,1-3H3
• InChIKey: ROHANHYAOAFXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924868-99-5
• MDL Number: MFCD08444004
• PubChem SID: 162048123
• PubChem CID: 18526099

CALCULATED PROPERTIES

• Acid pKa: 10.371405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.775077
• LogD (pH = 7.4): 3.7746358
• Log P: 3.7750828
• Molar Refractivity: 88.1468 cm^3
• Polarizability: 30.379772 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

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

Product Information

• Purity: >95%