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

• ChemBase ID: 62870
• Molecular Formular: C8H15Cl2N3O
• Molecular Mass: 240.1302
• Monoisotopic Mass: 239.05921748
• SMILES: c1(nnc(o1)C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cc1nnc(o1)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C8H13N3O.2ClH/c1-6-10-11-8(12-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3;2*1H
• InChIKey: HVOKNVMPVXNTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606138
• PubChem SID: 162028609
• PubChem CID: 71298872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9173254
• LogD (pH = 7.4): -0.43772164
• Log P: -0.22841203
• Molar Refractivity: 45.8866 cm^3
• Polarizability: 17.225784 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false