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

• ChemBase ID: 38151
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: o1c(CNC)nc(n1)CC.Cl
• Canonical SMILES: CNCc1onc(n1)CC.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-3-5-8-6(4-7-2)10-9-5;/h7H,3-4H2,1-2H3;1H
• InChIKey: XEKAKKXWCHYWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amine hydrochloride
• Synonyms: [(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine hydrochloride; [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12028454
• PubChem SID: 161001458
• PubChem CID: 46737072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94355506
• LogD (pH = 7.4): 0.4737908
• Log P: 0.6450173
• Molar Refractivity: 38.5004 cm^3
• Polarizability: 14.2783 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%