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

• ChemBase ID: 124433
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: n1c(noc1CN)Cc1ccc(Cl)cc1.Cl
• Canonical SMILES: NCc1onc(n1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c11-8-3-1-7(2-4-8)5-9-13-10(6-12)15-14-9;/h1-4H,5-6,12H2;1H
• InChIKey: JUPCVGYUSJKTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• IUPAC Traditional name: {3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• Synonyms: (3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218786
• PubChem CID: 51051990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3576431
• LogD (pH = 7.4): 1.7922902
• Log P: 1.9744519
• Molar Refractivity: 58.6256 cm^3
• Polarizability: 22.053312 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl