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

• ChemBase ID: 72047
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1c(csc1CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)CO
• InChI: InChI=1S/C11H11NO2S/c1-14-9-4-2-8(3-5-9)10-7-15-11(6-13)12-10/h2-5,7,13H,6H2,1H3
• InChIKey: AYZAEIXQNHIMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103959
• PubChem CID: 46785498

CALCULATED PROPERTIES

• Acid pKa: 13.64569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8132492
• LogD (pH = 7.4): 1.8132594
• Log P: 1.8132597
• Molar Refractivity: 58.6367 cm^3
• Polarizability: 24.02125 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT