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

• ChemBase ID: 300019
• Molecular Formular: C16H11N3S
• Molecular Mass: 277.34364
• Monoisotopic Mass: 277.06736837
• SMILES: C(#N)c1c(nc(s1)c1ncccc1C)c1ccccc1
• Canonical SMILES: N#Cc1sc(nc1c1ccccc1)c1ncccc1C
• InChI: InChI=1S/C16H11N3S/c1-11-6-5-9-18-14(11)16-19-15(13(10-17)20-16)12-7-3-2-4-8-12/h2-9H,1H3
• InChIKey: GNCHRPZBZFYZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.36001
• LogD (pH = 7.4): 4.360019
• Log P: 4.360019
• Molar Refractivity: 89.1502 cm^3
• Polarizability: 32.102077 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%