4-phenyl-2-(pyridin-3-yl)-1,3-thiazole-5-carbonitrile

• ChemBase ID: 300278
• Molecular Formular: C15H9N3S
• Molecular Mass: 263.31706
• Monoisotopic Mass: 263.0517183
• SMILES: C(#N)c1c(nc(s1)c1cnccc1)c1ccccc1
• Canonical SMILES: N#Cc1sc(nc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C15H9N3S/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
• InChIKey: QBABKNRVLIDXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(pyridin-3-yl)-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 4-phenyl-2-(pyridin-3-yl)-1,3-thiazole-5-carbonitrile
• Synonyms: 5-Cyano-4-phenyl-2-(3-pyridyl)thiazole

Database IDs

• MDL Number: MFCD22683027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4491758
• LogD (pH = 7.4): 3.4605997
• Log P: 3.4607477
• Molar Refractivity: 84.481 cm^3
• Polarizability: 30.325832 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%