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

• ChemBase ID: 34512
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: o1nc(nc1CN)c1c(cccc1)C.Cl
• Canonical SMILES: NCc1onc(n1)c1ccccc1C.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-7-4-2-3-5-8(7)10-12-9(6-11)14-13-10;/h2-5H,6,11H2,1H3;1H
• InChIKey: KLFJXKKHGQSOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: [3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]-methylamine hydrochloride; (3-(o-tolyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12027097
• PubChem SID: 160997819
• PubChem CID: 46736958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33613944
• LogD (pH = 7.4): 1.7671572
• Log P: 1.9472929
• Molar Refractivity: 64.9268 cm^3
• Polarizability: 20.842503 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