2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride

• ChemBase ID: 814677
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: Cl.o1nc(nc1C1NCCC1)c1ncccc1
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccn1.Cl
• InChI: InChI=1S/C11H12N4O.ClH/c1-2-6-12-8(4-1)10-14-11(16-15-10)9-5-3-7-13-9;/h1-2,4,6,9,13H,3,5,7H2;1H
• InChIKey: QNBWMSGQWWYPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride
• IUPAC Traditional name: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride
• Synonyms: 3-(pyridin-2-yl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• CAS Number: 1196154-89-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2239722
• LogD (pH = 7.4): 0.51156384
• Log P: 1.5425181
• Molar Refractivity: 69.4176 cm^3
• Polarizability: 22.993576 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%