ethyl 2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 795999
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: O(C(=O)Cc1nc(sc1)c1ccc(cc1)O)CC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C13H13NO3S/c1-2-17-12(16)7-10-8-18-13(14-10)9-3-5-11(15)6-4-9/h3-6,8,15H,2,7H2,1H3
• InChIKey: WVXDZBDTCMSMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-(2-(4-hydroxyphenyl)thiazol-4-yl)acetate

Database IDs

• CAS Number: 886503-50-0

CALCULATED PROPERTIES

• Acid pKa: 9.258549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.879309
• LogD (pH = 7.4): 2.8736076
• Log P: 2.8795443
• Molar Refractivity: 78.8022 cm^3
• Polarizability: 27.122753 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%