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

• ChemBase ID: 38153
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: o1c(C2CCCN2)nc(n1)C(C)C.Cl
• Canonical SMILES: CC(c1noc(n1)C1CCCN1)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7;/h6-7,10H,3-5H2,1-2H3;1H
• InChIKey: VAPREROSMQXAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• IUPAC Traditional name: 3-isopropyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• Synonyms: 3-Isopropyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD12028456
• PubChem SID: 161001460
• PubChem CID: 46737073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.763932
• LogD (pH = 7.4): 0.98936266
• Log P: 1.731464
• Molar Refractivity: 50.3612 cm^3
• Polarizability: 19.05837 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false