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164225969 molecular structure
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2-{bis[2-chloro(2,2-2H2)ethyl]amino}-4-hydroperoxy-1,3,2λ5-oxazaphosphinan-2-one

ChemBase ID: 170059
Molecular Formular: C7H15Cl2N2O4P
Molecular Mass: 293.084761
Monoisotopic Mass: 292.01464896
SMILES and InChIs

SMILES:
C1COP(=O)(NC1OO)N(CCCl)CCCl
Canonical SMILES:
ClCCN(P1(=O)OCCC(N1)OO)CCCl
InChI:
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)
InChIKey:
VPAWVRUHMJVRHU-UHFFFAOYSA-N

Cite this record

CBID:170059 http://www.chembase.cn/molecule-170059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{bis[2-chloro(2,2-2H2)ethyl]amino}-4-hydroperoxy-1,3,2λ5-oxazaphosphinan-2-one
IUPAC Traditional name
2-{bis[2-chloro(2,2-2H2)ethyl]amino}-4-hydroperoxy-1,3,2λ5-oxazaphosphinan-2-one
Synonyms
2-[Bis(2-chloroethyl)amino]tetrahydro-2-oxido-2H-1,3,2-oxazaphosphorin-4-yl Hydroperoxide-d4
4-Hydroperoxycyclofosfamide-d4
Asta 6496-d4
4-Hydroperoxy Cyclophosphamide-d4
PubChem SID
164225969
PubChem CID
71748787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714677 external link Add to cart
PubChem 71748787 external link
Data Source Data ID Price
TRC
H714677 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.253673  H Acceptors
H Donor LogD (pH = 5.5) 0.3919943 
LogD (pH = 7.4) 0.3914613  Log P 0.3920025 
Molar Refractivity 60.4446 cm3 Polarizability 24.844267 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
100-103°C expand Show data source
Storage Condition
Hygroscopic, -86°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714677 external link
A labelled metabolite of Cyclophosphamide. Antineoplastic; bone marrow purging agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Takamizawa, A., et al.: J. Med. Chem., 18, 376 (1975)
  • • Jones, R.J., et al.: J. Hematother., 1, 343 (1975)
  • • Biggs, D., et al.: Prog. Clin. Biol. Res., 389, 9 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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