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

• ChemBase ID: 73445
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(onc1c1ccncc1)C
• Canonical SMILES: Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C8H7N3O/c1-6-10-8(11-12-6)7-2-4-9-5-3-7/h2-5H,1H3
• InChIKey: JZIKSOZOBQKFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10350-70-6
• MDL Number: MFCD00464110
• PubChem SID: 162038365
• PubChem CID: 2771672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1226218
• LogD (pH = 7.4): 1.1232047
• Log P: 1.1232121
• Molar Refractivity: 54.369 cm^3
• Polarizability: 16.587934 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%