4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

• ChemBase ID: 38142
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: o1c(C2CCNCC2)nc(n1)c1ccccc1.Cl
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2;1H
• InChIKey: NSCPKFJYRMCXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• Synonyms: 4-(3-Phenyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD12028446
• PubChem SID: 161001449
• PubChem CID: 22247925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9408568
• LogD (pH = 7.4): 0.07166092
• Log P: 2.3732088
• Molar Refractivity: 76.9575 cm^3
• Polarizability: 25.639362 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%