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27046-19-1 molecular structure
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2-[bis(2-chloroethyl)amino]-1,3,2λ5-oxazaphosphinane-2,4-dione

ChemBase ID: 176001
Molecular Formular: C7H13Cl2N2O3P
Molecular Mass: 275.069481
Monoisotopic Mass: 274.00408428
SMILES and InChIs

SMILES:
C1COP(=O)(NC1=O)N(CCCl)CCCl
Canonical SMILES:
ClCCN(P1(=O)OCCC(=O)N1)CCCl
InChI:
InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)
InChIKey:
VBMZHOCORXMDJU-UHFFFAOYSA-N

Cite this record

CBID:176001 http://www.chembase.cn/molecule-176001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(2-chloroethyl)amino]-1,3,2λ5-oxazaphosphinane-2,4-dione
IUPAC Traditional name
2-[bis(2-chloroethyl)amino]-1,3,2λ5-oxazaphosphinane-2,4-dione
Synonyms
2-[Bis(2-chloroethyl)amino]tetrahydro-4H-1,3,2-oxazaphosphorin-4-one 2-Oxide
4-Ketocyclophosphamide
Asta 5160
NSC 139488
4-Oxo Cyclophosphamide
CAS Number
27046-19-1
PubChem SID
164231911
PubChem CID
33676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O849900 external link Add to cart
PubChem 33676 external link
Data Source Data ID Price
TRC
O849900 external link Add to cart Please log in.
Data Source Data ID
PubChem 33676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.212085  H Acceptors
H Donor LogD (pH = 5.5) -0.089360364 
LogD (pH = 7.4) -0.14330393  Log P -0.08861311 
Molar Refractivity 58.3912 cm3 Polarizability 23.547577 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
139-141°C expand Show data source
Storage Condition
Hygroscopic, -20°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 - O849900 external link
A minor metabolite of Cyclophosphamide

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Juma, F., et al.: Br. J. Clin. Pharmacol., 10, 327 (1980)
  • • Powers, J., et al.: Cancer Res., 43, 1101 (1980)
  • • Hardy, R., et al.: Ther. Drug Monit., 9, 221 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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