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

• ChemBase ID: 117890
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: o1c(nnc1CCOC)N
• Canonical SMILES: COCCc1nnc(o1)N
• InChI: InChI=1S/C5H9N3O2/c1-9-3-2-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: NOHAGGWBLILEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302842-61-1
• MDL Number: MFCD16653329
• PubChem SID: 162090821
• PubChem CID: 22661075

CALCULATED PROPERTIES

• Acid pKa: 12.773681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0040349
• LogD (pH = 7.4): -1.0040362
• Log P: -1.0040345
• Molar Refractivity: 36.7508 cm^3
• Polarizability: 12.851619 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.442

Product Information

• Purity: 95+%