{2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 810836
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: C(O)c1nc(sc1)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H15NO2S/c19-10-15-12-21-17(18-15)14-6-8-16(9-7-14)20-11-13-4-2-1-3-5-13/h1-9,12,19H,10-11H2
• InChIKey: CFEIMXRFSVCJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanol
• Synonyms: [2-(4-BENZYLOXY-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885279-89-0

CALCULATED PROPERTIES

• Acid pKa: 13.91582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5376642
• LogD (pH = 7.4): 3.537732
• Log P: 3.5377328
• Molar Refractivity: 93.7375 cm^3
• Polarizability: 32.941315 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%