1,4-bis[(2H4)aziridin-1-yl]butane-2,3-dione

• ChemBase ID: 162168
• 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[(^2H₄)aziridin-1-yl]butane-2,3-dione
• IUPAC Traditional name: 1,4-bis[(^2H₄)aziridin-1-yl]butane-2,3-dione
• Synonyms: 1,4-Bis(1-aziridinyl)-2,3-butanedione-d8 Dihydrobromide

Database IDs

• PubChem SID: 162256303
• PubChem CID: 71314026

CALCULATED PROPERTIES

• 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
• Acid pKa: 15.904503
• H Acceptors: 4
• H Donor: 0

DETAILS

Toronto Research Chemicals - B407502

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

REFERENCES

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