3-[(4-bromophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

• ChemBase ID: 273352
• Molecular Formular: C13H15BrClN3O
• Molecular Mass: 344.6347
• Monoisotopic Mass: 343.0087018
• SMILES: n1c(onc1Cc1ccc(Br)cc1)C1NCCC1.Cl
• Canonical SMILES: Brc1ccc(cc1)Cc1noc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C13H14BrN3O.ClH/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H
• InChIKey: ZAHYQYCOBOHKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483326
• PubChem SID: 164329262
• PubChem CID: 54592814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6311485
• LogD (pH = 7.4): 2.3842866
• Log P: 3.1236956
• Molar Refractivity: 73.5045 cm^3
• Polarizability: 27.761526 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%