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

• ChemBase ID: 24602
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1nc(oc1CNC)C.Cl
• Canonical SMILES: CNCc1nnc(o1)C.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-4-7-8-5(9-4)3-6-2;/h6H,3H2,1-2H3;1H
• InChIKey: HGEXLRMAXQCXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887405-27-8
• MDL Number: MFCD11845787
• PubChem SID: 160987909
• PubChem CID: 46736053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9180298
• LogD (pH = 7.4): -1.4764487
• Log P: -1.2907344
• Molar Refractivity: 33.9993 cm^3
• Polarizability: 12.451672 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false