methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride

• ChemBase ID: 24015
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: n1c(noc1CNC)c1ccccc1.Cl
• Canonical SMILES: CNCc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-11-7-9-12-10(13-14-9)8-5-3-2-4-6-8;/h2-6,11H,7H2,1H3;1H
• InChIKey: CGMVWQUXJQHUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• Synonyms: Methyl-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD07781051
• PubChem SID: 160987322
• PubChem CID: 6459907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06263011
• LogD (pH = 7.4): 1.5327017
• Log P: 1.8393869
• Molar Refractivity: 64.6602 cm^3
• Polarizability: 20.920364 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false