3-{4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-yl}pyridine

• ChemBase ID: 300286
• Molecular Formular: C20H13BrN2S
• Molecular Mass: 393.29962
• Monoisotopic Mass: 391.99828143
• SMILES: c1cc(cnc1)c1nc(cs1)c1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H13BrN2S/c21-18-9-7-15(8-10-18)14-3-5-16(6-4-14)19-13-24-20(23-19)17-2-1-11-22-12-17/h1-13H
• InChIKey: JDYTUPYDVRWTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-yl}pyridine
• IUPAC Traditional name: 3-{4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-yl}pyridine
• Synonyms: 4-(4'-Bromo-4-biphenylyl)-2-(3-pyridyl)thiazole

Database IDs

• MDL Number: MFCD22683030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.876311
• LogD (pH = 7.4): 5.888038
• Log P: 5.8881903
• Molar Refractivity: 111.7343 cm^3
• Polarizability: 42.023384 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%