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

• ChemBase ID: 43356
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(c(nc(s1)c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccccc1
• InChI: InChI=1S/C12H11NO3S/c1-2-16-12(15)9-10(14)13-11(17-9)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3
• InChIKey: QKRYFBKKMLYRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70547-29-4
• MDL Number: MFCD02180800
• PubChem SID: 162048119
• PubChem CID: 24213827

CALCULATED PROPERTIES

• Acid pKa: 10.372077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.09042
• LogD (pH = 7.4): 4.089979
• Log P: 4.0904255
• Molar Refractivity: 75.2204 cm^3
• Polarizability: 25.292292 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

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

Product Information

• Purity: >95%