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

• ChemBase ID: 124014
• Molecular Formular: C10H11Cl2N3O2
• Molecular Mass: 276.11924
• Monoisotopic Mass: 275.02283197
• SMILES: n1c(noc1CN)COc1ccc(Cl)cc1.Cl
• Canonical SMILES: NCc1onc(n1)COc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H10ClN3O2.ClH/c11-7-1-3-8(4-2-7)15-6-9-13-10(5-12)16-14-9;/h1-4H,5-6,12H2;1H
• InChIKey: CZMOMGIIFJXSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-chlorophenoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: (3-((4-chlorophenoxy)methyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218367
• PubChem CID: 51051934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0585394
• LogD (pH = 7.4): 1.481003
• Log P: 1.6564741
• Molar Refractivity: 59.8658 cm^3
• Polarizability: 22.845236 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl