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

• ChemBase ID: 123976
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(noc1CN)COc1ccccc1.Cl
• Canonical SMILES: NCc1onc(n1)COc1ccccc1.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-6-10-12-9(13-15-10)7-14-8-4-2-1-3-5-8;/h1-5H,6-7,11H2;1H
• InChIKey: IHIBVESPOGTALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218329
• PubChem CID: 51051929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50564873
• LogD (pH = 7.4): 0.9168149
• Log P: 1.092286
• Molar Refractivity: 55.061 cm^3
• Polarizability: 20.932049 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl