Home > Compound List > Compound details
22788-18-7 molecular structure
click picture or here to close

3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propanoic acid

ChemBase ID: 163717
Molecular Formular: C7H15Cl2N2O4P
Molecular Mass: 293.084761
Monoisotopic Mass: 292.01464896
SMILES and InChIs

SMILES:
C(OP(=O)(N(CCCl)CCCl)N)CC(=O)O
Canonical SMILES:
ClCCN(P(=O)(OCCC(=O)O)N)CCCl
InChI:
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)
InChIKey:
QLAKAJLYYGOZQL-UHFFFAOYSA-N

Cite this record

CBID:163717 http://www.chembase.cn/molecule-163717.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propanoic acid
IUPAC Traditional name
carboxyphosphamide
Synonyms
3-[[Amino[bis(2-chloroethyl)amino]phosphinyl]oxy]propanoic Acid
N,N-Bis(2-chloroethyl)phosphorodiamidate Hydracrylic Acid
Asta 5754
Carboxycyclophosphamide
NSC 145124
Carboxyphosphamide
CAS Number
22788-18-7
PubChem SID
162257852
PubChem CID
31515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C181350 external link Add to cart
PubChem 31515 external link
Data Source Data ID Price
TRC
C181350 external link Add to cart Please log in.
Data Source Data ID
PubChem 31515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4929156  H Acceptors
H Donor LogD (pH = 5.5) -1.3471024 
LogD (pH = 7.4) -3.1152682  Log P -0.30056712 
Molar Refractivity 61.469 cm3 Polarizability 24.787197 Å3
Polar Surface Area 92.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
105-108°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C181350 external link
A metabolite of Cyclophosphamide (CPA) (C988580).

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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle