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

• ChemBase ID: 62887
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: n1c(noc1C)C1NCCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c1-5-9-7(10-11-5)6-3-2-4-8-6;/h6,8H,2-4H2,1H3;1H
• InChIKey: AYSSMCDDQLXXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606147
• PubChem SID: 162028626
• PubChem CID: 71298881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8288658
• LogD (pH = 7.4): -0.08758449
• Log P: 0.5458326
• Molar Refractivity: 41.1598 cm^3
• Polarizability: 15.394981 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.445

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%