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

• ChemBase ID: 117889
• Molecular Formular: C4H7N3O2
• Molecular Mass: 129.11728
• Monoisotopic Mass: 129.05382648
• SMILES: o1c(nnc1COC)N
• Canonical SMILES: COCc1nnc(o1)N
• InChI: InChI=1S/C4H7N3O2/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
• InChIKey: PCSCBXATDIODSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302842-60-0
• MDL Number: MFCD09812581
• PubChem SID: 162089734
• PubChem CID: 22661059

CALCULATED PROPERTIES

• Acid pKa: 11.509087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.241048
• LogD (pH = 7.4): -1.241079
• Log P: -1.2410473
• Molar Refractivity: 32.0514 cm^3
• Polarizability: 11.11421 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.354

Product Information

• Purity: 95+%