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

• ChemBase ID: 271502
• Molecular Formular: C8H16Cl2N4O
• Molecular Mass: 255.14484
• Monoisotopic Mass: 254.07011651
• SMILES: n1c(noc1C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH/c1-7-10-8(11-13-7)6-12-4-2-9-3-5-12;;/h9H,2-6H2,1H3;2*1H
• InChIKey: LPADRFUTFFPQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977139
• PubChem SID: 164327412
• PubChem CID: 50988322

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

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%