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

• ChemBase ID: 814678
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: Cl.o1nc(nc1C1NCCC1)c1ccccc1
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10;/h1-3,5-6,10,13H,4,7-8H2;1H
• InChIKey: BGLZSWCTBHMPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-72-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3839458
• LogD (pH = 7.4): 1.3502028
• Log P: 2.389172
• Molar Refractivity: 71.9465 cm^3
• Polarizability: 23.875177 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%