2-[5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-yl]phenol

• ChemBase ID: 300115
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: Cc1c(nc(s1)c1cccnc1)c1ccccc1O
• Canonical SMILES: Cc1sc(nc1c1ccccc1O)c1cccnc1
• InChI: InChI=1S/C15H12N2OS/c1-10-14(12-6-2-3-7-13(12)18)17-15(19-10)11-5-4-8-16-9-11/h2-9,18H,1H3
• InChIKey: YTYUMXDCQYERGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-yl]phenol
• IUPAC Traditional name: 2-[5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-yl]phenol
• Synonyms: 4-(2-Hydroxyphenyl)-5-methyl-2-(3-pyridyl)thiazole

Database IDs

• MDL Number: MFCD22682982

CALCULATED PROPERTIES

• Acid pKa: 9.105964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.802053
• LogD (pH = 7.4): 3.8059423
• Log P: 3.8145075
• Molar Refractivity: 86.0125 cm^3
• Polarizability: 30.82764 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%