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

• ChemBase ID: 122386
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: c1(nonc1C)CNC
• Canonical SMILES: CNCc1nonc1C
• InChI: InChI=1S/C5H9N3O/c1-4-5(3-6-2)8-9-7-4/h6H,3H2,1-2H3
• InChIKey: ZKIQDRNNXDSBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588730-16-9
• MDL Number: MFCD06738812
• PubChem SID: 162216739
• PubChem CID: 5200324

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

Product Information

• Purity: 96%; 98%