4-[2-(4-phenylpyridin-2-yl)-1,3-thiazol-4-yl]phenol

• ChemBase ID: 299935
• Molecular Formular: C20H14N2OS
• Molecular Mass: 330.40296
• Monoisotopic Mass: 330.08268408
• SMILES: Oc1ccc(cc1)c1nc(sc1)c1nccc(c1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1csc(n1)c1nccc(c1)c1ccccc1
• InChI: InChI=1S/C20H14N2OS/c23-17-8-6-15(7-9-17)19-13-24-20(22-19)18-12-16(10-11-21-18)14-4-2-1-3-5-14/h1-13,23H
• InChIKey: WUVWQBLFCJPOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682933
• PubChem SID: 180685466
• PubChem CID: 73996296

CALCULATED PROPERTIES

• Acid pKa: 9.456963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.201671
• LogD (pH = 7.4): 5.197954
• Log P: 5.2017226
• Molar Refractivity: 105.7204 cm^3
• Polarizability: 40.12329 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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-P501

Product Information

• Purity: 97%