1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase ID: 33437
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1c(noc1C)CN1CCNCC1
• Canonical SMILES: Cc1onc(n1)CN1CCNCC1
• InChI: InChI=1S/C8H14N4O/c1-7-10-8(11-13-7)6-12-4-2-9-3-5-12/h9H,2-6H2,1H3
• InChIKey: DROXTTBMSQRZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• Synonyms: 1-[(5-Methyl-1,2,4-oxadiazol-3-yl)methyl]-piperazine; 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

Database IDs

• CAS Number: 915924-34-4
• MDL Number: MFCD08444719
• PubChem SID: 160996744
• PubChem CID: 16228162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.383563
• LogD (pH = 7.4): -1.9838897
• Log P: -0.17661081
• Molar Refractivity: 49.9236 cm^3
• Polarizability: 18.75547 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false