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

• ChemBase ID: 799325
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: C(O)c1nc(sc1)c1ccc(cc1)C
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11NOS/c1-8-2-4-9(5-3-8)11-12-10(6-13)7-14-11/h2-5,7,13H,6H2,1H3
• InChIKey: MUQRQDVYECSELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36093-97-7

CALCULATED PROPERTIES

• Acid pKa: 13.914812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4842863
• LogD (pH = 7.4): 2.4843514
• Log P: 2.4843524
• Molar Refractivity: 67.7029 cm^3
• Polarizability: 22.595686 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%