3-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 298833
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: Cc1c(nccc1)c1noc(n1)c1ccccc1
• Canonical SMILES: Cc1cccnc1c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c1-10-6-5-9-15-12(10)13-16-14(18-17-13)11-7-3-2-4-8-11/h2-9H,1H3
• InChIKey: ZHKWMFUDVLEAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 3-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 3-(3-Methyl-2-pyridyl)-5-phenyl-1,2,4-oxadiazole; 3-(3-甲基-2-吡啶基)-5-苯基-1,2,4-恶二唑

Database IDs

• MDL Number: MFCD20265320
• PubChem SID: 180684364
• PubChem CID: 73995920

CALCULATED PROPERTIES

• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8534718
• LogD (pH = 7.4): 3.8534718
• Log P: 3.8534718
• Molar Refractivity: 89.6991 cm^3
• Polarizability: 26.886652 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%