5-(methoxymethyl)-1,2,4-oxadiazol-3-amine

• ChemBase ID: 72198
• Molecular Formular: C4H7N3O2
• Molecular Mass: 129.11728
• Monoisotopic Mass: 129.05382648
• SMILES: C(c1onc(n1)N)OC
• Canonical SMILES: COCc1nc(no1)N
• InChI: InChI=1S/C4H7N3O2/c1-8-2-3-6-4(5)7-9-3/h2H2,1H3,(H2,5,7)
• InChIKey: OOUORMCQSPGAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-(methoxymethyl)-1,2,4-oxadiazol-3-amine
• Synonyms: 5-(Methoxymethyl)-1,2,4-oxadiazol-3-amine

Database IDs

• CAS Number: 1243250-15-8
• MDL Number: MFCD17078854
• PubChem SID: 162037320
• PubChem CID: 51000339

CALCULATED PROPERTIES

• Acid pKa: 13.072721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54992527
• LogD (pH = 7.4): -0.54992604
• Log P: -0.54992515
• Molar Refractivity: 32.2146 cm^3
• Polarizability: 11.110789 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT