5-[(dimethylamino)methyl]-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 799881
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: o1c(=O)[nH]nc1CN(C)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)o1)C
• InChI: InChI=1S/C5H9N3O2/c1-8(2)3-4-6-7-5(9)10-4/h3H2,1-2H3,(H,7,9)
• InChIKey: DERITFAHLYZFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-((dimethylamino)methyl)-1,3,4-oxadiazol-2(3H)-one

Database IDs

• CAS Number: 1046079-70-2

CALCULATED PROPERTIES

• Acid pKa: 6.781309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0776715
• LogD (pH = 7.4): -0.9773919
• Log P: -1.0180445
• Molar Refractivity: 34.6448 cm^3
• Polarizability: 13.451798 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%