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158401-52-6 molecular structure
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3-(2-chloroethyl)-2-hydroxy-1,3,6,2λ5-oxadiazaphosphonan-2-one

ChemBase ID: 164231
Molecular Formular: C7H16ClN2O3P
Molecular Mass: 242.640301
Monoisotopic Mass: 242.05870669
SMILES and InChIs

SMILES:
O1P(=O)(N(CCNCCC1)CCCl)O
Canonical SMILES:
ClCCN1CCNCCCOP1(=O)O
InChI:
InChI=1S/C7H16ClN2O3P/c8-2-5-10-6-4-9-3-1-7-13-14(10,11)12/h9H,1-7H2,(H,11,12)
InChIKey:
SIMWMEHPUXRDQD-UHFFFAOYSA-N

Cite this record

CBID:164231 http://www.chembase.cn/molecule-164231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloroethyl)-2-hydroxy-1,3,6,2λ5-oxadiazaphosphonan-2-one
IUPAC Traditional name
3-(2-chloroethyl)-2-hydroxy-1,3,6,2λ5-oxadiazaphosphonan-2-one
Synonyms
Cyclophosphamide Monochloro Impurity
3-(2-Chloroethyl)octahydro-2-hydroxy-1,3,6,2-oxadiazaphosphonine 2-Oxide
CAS Number
158401-52-6
PubChem SID
162258366
PubChem CID
3074468

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C366170 external link Add to cart
PubChem 3074468 external link
Data Source Data ID Price
TRC
C366170 external link Add to cart Please log in.
Data Source Data ID
PubChem 3074468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9277694  H Acceptors
H Donor LogD (pH = 5.5) -1.801002 
LogD (pH = 7.4) -1.8227789  Log P -1.8008665 
Molar Refractivity 55.4271 cm3 Polarizability 21.984756 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C366170 external link
A metabolite of Cyclophosphamide (C988580).

REFERENCES

REFERENCES

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  • • Joqueviel, C. et al.: Drug Metab. Dispos., 26, 418 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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