(4-methyl-1,2,5-oxadiazol-3-yl)methanamine

• ChemBase ID: 61827
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: NCc1c(non1)C
• Canonical SMILES: Cc1nonc1CN
• InChI: InChI=1S/C4H7N3O/c1-3-4(2-5)7-8-6-3/h2,5H2,1H3
• InChIKey: YKTPXKSUWIQBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,2,5-oxadiazol-3-yl)methanamine
• IUPAC Traditional name: (4-methyl-1,2,5-oxadiazol-3-yl)methanamine
• Synonyms: 1-(4-methyl-1,2,5-oxadiazol-3-yl)methanamine; C-(4-Methyl-furazan-3-yl)-methylamine

Database IDs

• CAS Number: 321392-83-0
• MDL Number: MFCD07800291
• PubChem SID: 162027566
• PubChem CID: 565861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3106663
• LogD (pH = 7.4): -1.6294203
• Log P: -1.0992984
• Molar Refractivity: 28.9713 cm^3
• Polarizability: 10.633311 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203°C
• Density: 1.191
• Refractive Index: 1.501

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false