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

• ChemBase ID: 238289
• Molecular Formular: C10H11BrClN3O
• Molecular Mass: 304.57084
• Monoisotopic Mass: 302.97740167
• SMILES: n1c(onc1c1ccc(cc1)Br)C(N)C.Cl
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C10H10BrN3O.ClH/c1-6(12)10-13-9(14-15-10)7-2-4-8(11)5-3-7;/h2-6H,12H2,1H3;1H
• InChIKey: CHYFWLRYSMIHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375364
• PubChem SID: 164294199
• PubChem CID: 71756135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9120316
• LogD (pH = 7.4): 2.470172
• Log P: 2.7437277
• Molar Refractivity: 72.0023 cm^3
• Polarizability: 23.718756 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%