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

• ChemBase ID: 30924
• Molecular Formular: C9H9Cl2N3O
• Molecular Mass: 246.09326
• Monoisotopic Mass: 245.01226728
• SMILES: n1c(onc1CN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCc1noc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H8ClN3O.ClH/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9;/h1-4H,5,11H2;1H
• InChIKey: XIBOMGJWOFGKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• Synonyms: (5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methanamine hydrochloride; C-[5-(4-Chloro-phenyl)-[1,2,4]oxadiazol-3-yl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD08733174
• PubChem SID: 160994231
• PubChem CID: 44667705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06562872
• LogD (pH = 7.4): 1.6770996
• Log P: 2.0116742
• Molar Refractivity: 64.5646 cm^3
• Polarizability: 20.968285 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

Product Information

• Salt Data: HCl