1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine hydrochloride

• ChemBase ID: 272888
• Molecular Formular: C11H13BrClN3O
• Molecular Mass: 318.59742
• Monoisotopic Mass: 316.99305173
• SMILES: n1c(noc1c1cc(Br)ccc1)C(N)CC.Cl
• Canonical SMILES: CCC(c1noc(n1)c1cccc(c1)Br)N.Cl
• InChI: InChI=1S/C11H12BrN3O.ClH/c1-2-9(13)10-14-11(16-15-10)7-4-3-5-8(12)6-7;/h3-6,9H,2,13H2,1H3;1H
• InChIKey: UENAETWQVVKMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine hydrochloride
• Synonyms: 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483207
• PubChem SID: 164328798
• PubChem CID: 54592687

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.0032922
• LogD (pH = 7.4): 2.7067802
• Log P: 3.2369366
• Molar Refractivity: 76.4005 cm^3
• Polarizability: 25.54112 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%