3-methyl-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

• ChemBase ID: 62852
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(onc1C)C1(NCCC1)C.Cl
• Canonical SMILES: Cc1noc(n1)C1(C)CCCN1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-7(12-11-6)8(2)4-3-5-9-8;/h9H,3-5H2,1-2H3;1H
• InChIKey: BBDGMJIGDZGZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• IUPAC Traditional name: 3-methyl-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• Synonyms: 3-Methyl-5-(2-methyl-pyrrolidin-2-yl)-[1,2,4]oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD21606120
• PubChem SID: 162028591
• PubChem CID: 71298854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.762051
• LogD (pH = 7.4): -0.007029812
• Log P: 0.8147745
• Molar Refractivity: 45.8731 cm^3
• Polarizability: 17.22521 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