[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 259207
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: n1c(scc1CO)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1scc(n1)CO
• InChI: InChI=1S/C12H13NO2S/c1-2-15-11-5-3-9(4-6-11)12-13-10(7-14)8-16-12/h3-6,8,14H,2,7H2,1H3
• InChIKey: BZJOOWLXRWPVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanol

Database IDs

• MDL Number: MFCD08443502
• PubChem SID: 164315117
• PubChem CID: 16770207

CALCULATED PROPERTIES

• Acid pKa: 13.915886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.169999
• LogD (pH = 7.4): 2.1700666
• Log P: 2.1700675
• Molar Refractivity: 73.8735 cm^3
• Polarizability: 25.190527 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%