[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanol

• ChemBase ID: 59510
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(ncc(s1)CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(s1)CO
• InChI: InChI=1S/C11H11NO2S/c1-14-9-4-2-8(3-5-9)11-12-6-10(7-13)15-11/h2-6,13H,7H2,1H3
• InChIKey: IRMQVKDKXVMCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanol
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanol
• Synonyms: [2-(4-Methoxyphenyl)-1,3-thiazol-5-yl]methanol

Database IDs

• MDL Number: MFCD09694155
• PubChem SID: 162064273
• PubChem CID: 16495213

CALCULATED PROPERTIES

• Acid pKa: 13.961915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8640321
• LogD (pH = 7.4): 1.8642247
• Log P: 1.8642272
• Molar Refractivity: 69.4312 cm^3
• Polarizability: 23.353724 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false