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

• ChemBase ID: 71640
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: o1nc(nc1CN)c1ccc(cc1)C.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10;/h2-5H,6,11H2,1H3;1H
• InChIKey: JVBQRFHENBQLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: {[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine hydrochloride; (3-(p-tolyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• CAS Number: 890324-74-0
• MDL Number: MFCD07087661
• PubChem SID: 162037109
• PubChem CID: 51051884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33588544
• LogD (pH = 7.4): 1.7670666
• Log P: 1.9472929
• Molar Refractivity: 64.9268 cm^3
• Polarizability: 20.841389 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Salt Data: HCL