3-[5-(bromomethyl)-4-phenyl-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 297842
• Molecular Formular: C15H11BrN2S
• Molecular Mass: 331.23024
• Monoisotopic Mass: 329.98263136
• SMILES: c1ccc(cc1)c1c(sc(n1)c1cccnc1)CBr
• Canonical SMILES: BrCc1sc(nc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C15H11BrN2S/c16-9-13-14(11-5-2-1-3-6-11)18-15(19-13)12-7-4-8-17-10-12/h1-8,10H,9H2
• InChIKey: KWXKLVGDJHMAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(bromomethyl)-4-phenyl-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 3-[5-(bromomethyl)-4-phenyl-1,3-thiazol-2-yl]pyridine
• Synonyms: 5-Bromomethyl-4-phenyl-2-(3-pyridyl)thiazole; 5-溴甲基-4-苯基-2-(3-吡啶基)噻唑

Database IDs

• MDL Number: MFCD16251564
• PubChem SID: 180683373
• PubChem CID: 73012850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.365602
• LogD (pH = 7.4): 4.377238
• Log P: 4.377389
• Molar Refractivity: 91.6098 cm^3
• Polarizability: 32.83559 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%