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

• ChemBase ID: 38154
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: o1c(C2CCCN2)nc(n1)c1ccncc1.Cl
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccncc1.Cl
• InChI: InChI=1S/C11H12N4O.ClH/c1-2-9(13-5-1)11-14-10(15-16-11)8-3-6-12-7-4-8;/h3-4,6-7,9,13H,1-2,5H2;1H
• InChIKey: TWZPMOFDPUZLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028457
• PubChem SID: 161001461
• PubChem CID: 46737074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6179503
• LogD (pH = 7.4): 0.11680387
• Log P: 1.155405
• Molar Refractivity: 69.7896 cm^3
• Polarizability: 22.984005 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false