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

• ChemBase ID: 30740
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: c1(nonc1C)CNC.Cl
• Canonical SMILES: CNCc1nonc1C.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-4-5(3-6-2)8-9-7-4;/h6H,3H2,1-2H3;1H
• InChIKey: TXROHCUNQGIUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997822
• PubChem SID: 160994047
• PubChem CID: 46736445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8598092
• LogD (pH = 7.4): -1.1634766
• Log P: -0.666718
• Molar Refractivity: 33.7459 cm^3
• Polarizability: 12.455328 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