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

• ChemBase ID: 24204
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: n1c(noc1C(N)C)c1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1c1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c1-6(12)10-13-9(14-15-10)7-4-2-3-5-8(7)11;/h2-6H,12H2,1H3;1H
• InChIKey: GDMYTOFMNSNQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997690
• PubChem SID: 160987511
• PubChem CID: 46736009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70636696
• LogD (pH = 7.4): 2.2635489
• Log P: 2.53617
• Molar Refractivity: 69.1843 cm^3
• Polarizability: 22.816889 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false