ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 287827
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: O=C(c1c(C)nc(c2ccc(O)cc2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cc1)O
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
• InChIKey: LOCYSKNNFCGDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 161797-99-5
• MDL Number: MFCD03700424
• PubChem SID: 180673358
• PubChem CID: 7172170

CALCULATED PROPERTIES

• Acid pKa: 9.177978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9772441
• LogD (pH = 7.4): 2.9702044
• Log P: 2.977338
• Molar Refractivity: 79.4984 cm^3
• Polarizability: 27.042423 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%