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

• ChemBase ID: 284777
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: n1c(onc1c1cc(OC)ccc1)C(N)C.Cl
• Canonical SMILES: COc1cccc(c1)c1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c1-7(12)11-13-10(14-16-11)8-4-3-5-9(6-8)15-2;/h3-7H,12H2,1-2H3;1H
• InChIKey: XEXUTSRLCJXWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731146
• PubChem SID: 180670308
• PubChem CID: 56813216

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05547959
• LogD (pH = 7.4): 1.5024996
• Log P: 1.7758977
• Molar Refractivity: 70.8427 cm^3
• Polarizability: 23.44123 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%