5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

• ChemBase ID: 263759
• Molecular Formular: C10H18Cl2N4O
• Molecular Mass: 281.18212
• Monoisotopic Mass: 280.08576658
• SMILES: n1c(noc1C)CN1CC2C(C1)CNC2.Cl.Cl
• Canonical SMILES: Cc1onc(n1)CN1CC2C(C1)CNC2.Cl.Cl
• InChI: InChI=1S/C10H16N4O.2ClH/c1-7-12-10(13-15-7)6-14-4-8-2-11-3-9(8)5-14;;/h8-9,11H,2-6H2,1H3;2*1H
• InChIKey: PFRSAXMROYLYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-methyl-1,2,4-oxadiazole dihydrochloride
• Synonyms: 5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

Database IDs

• MDL Number: MFCD18483150
• PubChem SID: 164319669
• PubChem CID: 54592527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9224389
• LogD (pH = 7.4): -3.6528575
• Log P: -0.37836725
• Molar Refractivity: 57.483 cm^3
• Polarizability: 21.70461 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%