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

• ChemBase ID: 810827
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C(O)c1nc(sc1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CO
• InChI: InChI=1S/C11H11NO2S/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11/h2-5,7,13H,6H2,1H3
• InChIKey: CFGRVZSVVDYQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(3-METHOXY-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885280-53-5

CALCULATED PROPERTIES

• Acid pKa: 13.91024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8132045
• LogD (pH = 7.4): 1.8132589
• Log P: 1.8132597
• Molar Refractivity: 69.1249 cm^3
• Polarizability: 23.354889 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%