1,2,4-oxadiazol-3-ylmethanamine

• ChemBase ID: 90845
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: n1c(nco1)CN
• Canonical SMILES: NCc1nocn1
• InChI: InChI=1S/C3H5N3O/c4-1-3-5-2-7-6-3/h2H,1,4H2
• InChIKey: UXYVSDKZZNSXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazol-3-ylmethanamine
• IUPAC Traditional name: 1,2,4-oxadiazol-3-ylmethanamine
• Synonyms: 1-(1,2,4-Oxadiazol-3-yl)methylamine; 3-(Aminomethyl)-1,2,4-oxadiazole 95%; (1,2,4-oxadiazol-3-ylmethyl)amine

Database IDs

• CAS Number: 766500-04-3
• MDL Number: MFCD08056293
• PubChem SID: 162077554
• PubChem CID: 18939038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5727708
• LogD (pH = 7.4): -0.9642996
• Log P: -0.6337198
• Molar Refractivity: 24.6582 cm^3
• Polarizability: 8.886842 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful