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

• ChemBase ID: 275043
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: n1c(noc1CCN)c1cc(Cl)ccc1.Cl
• Canonical SMILES: NCCc1onc(n1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c11-8-3-1-2-7(6-8)10-13-9(4-5-12)15-14-10;/h1-3,6H,4-5,12H2;1H
• InChIKey: XNNVJCUDYZHHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839077
• PubChem SID: 164330953
• PubChem CID: 54593496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8814132
• LogD (pH = 7.4): 0.43688425
• Log P: 2.2024546
• Molar Refractivity: 69.3898 cm^3
• Polarizability: 22.722895 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%