1,4-bis(aziridin-1-yl)butane-2,3-dione

• ChemBase ID: 162167
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C(=O)(C(=O)CN1CC1)CN1CC1
• Canonical SMILES: O=C(C(=O)CN1CC1)CN1CC1
• InChI: InChI=1S/C8H12N2O2/c11-7(5-9-1-2-9)8(12)6-10-3-4-10/h1-6H2
• InChIKey: MBDPCQCAKDHMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(aziridin-1-yl)butane-2,3-dione
• IUPAC Traditional name: 1,4-bis(aziridin-1-yl)butane-2,3-dione
• Synonyms: 1,4-Bis(1-aziridinyl)-2,3-butanedione Dihydrobromide

Database IDs

• CAS Number: 90434-64-3
• PubChem SID: 162256302
• PubChem CID: 45088981

CALCULATED PROPERTIES

• Acid pKa: 15.904503
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16904074
• LogD (pH = 7.4): -0.16461016
• Log P: -0.16455343
• Molar Refractivity: 44.4608 cm^3
• Polarizability: 17.230938 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B407500

Used for synthesis of some 2,3-butanedione derivatives as potential amebicides.

REFERENCES

• Iyer, R.N., et al.: Annals Biochem. Exper. Med., Suppl. 20, 511 (1960)