1-{bis[(2H4)aziridin-1-yl]phosphoroso}(2H4)aziridine

• ChemBase ID: 178999
• Molecular Formular: C6H12N3OP
• Molecular Mass: 173.152741
• Monoisotopic Mass: 173.07179865
• SMILES: O=P(N1CC1)(N1CC1)N1CC1
• Canonical SMILES: O=P(N1CC1)(N1CC1)N1CC1
• InChI: InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
• InChIKey: FYAMXEPQQLNQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bis[(^2H₄)aziridin-1-yl]phosphoroso}(^2H₄)aziridine
• IUPAC Traditional name: 1-[bis(^2H₄)aziridin-1-ylphosphoroso](^2H₄)aziridine
• Synonyms: 1,1',1''-Phosphinylidynetrisaziridine-d12; Tris(1-aziridinyl)phosphine-d12 Oxide; APO-d12; Aphoxide-d12; ENT 24915-d12; NSC 9717-d12; Phosphoric Acid Triethylene Imide-d12; N,N',N''-Tri-1,2-ethanediylphosphoric Triamide-d12; TAPO-d12; TEF-d12; TEPA-d12; Tri-1-aziridinyl-phosphine-d12 Oxide; Triaziridinophosphine-d12 Oxide; Triaziridinylphosphine-d12 Oxide; Triethylenephosphorotriamide-d12; Tris(1-aziridine)phosphine-d12 Oxide; Triethylenephosphoramide-d12

Database IDs

• PubChem SID: 164234909
• PubChem CID: 71752728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9172565
• LogD (pH = 7.4): -1.9172502
• Log P: -1.9172502
• Molar Refractivity: 42.7313 cm^3
• Polarizability: 17.4836 Å^3
• Polar Surface Area: 26.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T776602

Labelled TEPA (T776600). Used as insect chemosterilant; in dyeing. Antineoplastic.

REFERENCES

• Gaines, et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)
• Huitema, A., et al.: Br. J. Clin. Pharmacol., 51, 61 (1969)
• Jinno, H., et al.: Drug Metab. Dispos., 31, 398 (1969)