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

• ChemBase ID: 53235
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: c1cnc(cn1)c1nnc(o1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc(o1)c1nccnc1
• InChI: InChI=1S/C11H13N5O/c1-3-12-4-2-8(1)10-15-16-11(17-10)9-7-13-5-6-14-9/h5-8,12H,1-4H2
• InChIKey: NXGUSEWCMYUIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1207175-56-1
• MDL Number: MFCD11846141
• PubChem SID: 162057998
• PubChem CID: 46835762

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0451536
• LogD (pH = 7.4): -3.1467466
• Log P: -0.8433961
• Molar Refractivity: 72.2717 cm^3
• Polarizability: 23.885399 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%