bis[bis(2-chloroethyl)amino]phosphinoyl chloride

• ChemBase ID: 178444
• Molecular Formular: C8H16Cl5N2OP
• Molecular Mass: 364.464201
• Monoisotopic Mass: 361.94428817
• SMILES: P(=O)(Cl)(N(CCCl)CCCl)N(CCCl)CCCl
• Canonical SMILES: ClCCN(P(=O)(N(CCCl)CCCl)Cl)CCCl
• InChI: InChI=1S/C8H16Cl5N2OP/c9-1-5-14(6-2-10)17(13,16)15(7-3-11)8-4-12/h1-8H2
• InChIKey: QXUFUUCHZZBJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[bis(2-chloroethyl)amino]phosphinoyl chloride
• IUPAC Traditional name: bis[bis(2-chloroethyl)amino]phosphinoyl chloride
• Synonyms: N,N,N',N'-Tetrakis(2-chloroethyl)phosphorodiamidic Chloride; NSC 236636; Cyclophosphamide Impurity B; Tetrakis(2-chloroethyl)phosphorodiamidic Chloride

Database IDs

• CAS Number: 60106-92-5
• PubChem SID: 164234354
• PubChem CID: 428391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1482024
• LogD (pH = 7.4): 2.1482043
• Log P: 2.1482043
• Molar Refractivity: 78.2544 cm^3
• Polarizability: 30.578472 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T296420

An impurity of Cyclophosphamide (C988580).

REFERENCES

• Montgomery, J.A. et al.: Cancer Treat. Rep., 60, 381 (1976)