2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyridine

• ChemBase ID: 300034
• Molecular Formular: C20H13BrN2S
• Molecular Mass: 393.29962
• Monoisotopic Mass: 391.99828143
• SMILES: Brc1ccc(cc1)c1nc(sc1)c1nccc(c1)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)c1nccc(c1)c1ccccc1
• InChI: InChI=1S/C20H13BrN2S/c21-17-8-6-15(7-9-17)19-13-24-20(23-19)18-12-16(10-11-22-18)14-4-2-1-3-5-14/h1-13H
• InChIKey: PPHKWIUKWMDOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyridine
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyridine
• Synonyms: 4-(4-Bromophenyl)-2-(4-phenyl-2-pyridyl)thiazole

Database IDs

• MDL Number: MFCD22682962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.274037
• LogD (pH = 7.4): 6.27404
• Log P: 6.27404
• Molar Refractivity: 111.3623 cm^3
• Polarizability: 42.036366 Å^3
• Polar Surface Area: 25.78 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%