2-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase ID: 10535
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: o1c(nc(n1)c1cnccn1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C11H13N5O/c1-3-12-4-2-8(1)11-15-10(16-17-11)9-7-13-5-6-14-9/h5-8,12H,1-4H2
• InChIKey: KYFNBVXPLAKRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC Traditional name: 2-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrazine
• Synonyms: 2-(5-Piperidin-4-yl-1,2,4-oxadiazol-3-yl)pyrazine; 2-(5-Piperidin-4-yl-[1,2,4]-oxadiazol-3-yl)-pyrazine

Database IDs

• CAS Number: 93072-94-7
• MDL Number: MFCD03426077
• PubChem SID: 160973842
• PubChem CID: 2761145

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0205283
• LogD (pH = 7.4): -2.003059
• Log P: 0.29278767
• Molar Refractivity: 72.2717 cm^3
• Polarizability: 23.884153 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false