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Cyclophosphamide
CAS: 50-18-0 | C7H15Cl2N2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-18-0
Molecular Formula:
C7H15Cl2N2O2P
Molecular Weight:
261.089 g/mol
Names and Synonyms:
Cyclophosphamide
Common Name
Enduxan
Synonym
Cycloxan
Synonym
Cyclocel
Synonym
Oncomide
Synonym
Cycrame
Synonym
Cydoxan
Synonym
Cyphos
Synonym
Neophos
Synonym
Eldamide
Synonym
Cytophosphane
Synonym
Ledoxan
Synonym
Semdoxan
Synonym
CTX
Synonym
Cyclophosphamidum
Synonym
Hexadrin
Synonym
CY
Synonym
CPA
Synonym
SK 20501
Synonym
CB 4564
Synonym
Endoxane
Synonym
Mitoxan
Synonym
Endoxana
Synonym
Endoxan-Asta
Synonym
Endoxan R
Synonym
NCI C04900
Synonym
Zyklophosphamid
Synonym
Senduxan
Synonym
CP
Synonym
Endoxanal
Synonym
Neosar (antineoplastic)
Synonym
Neosar
Synonym
Cycloblastin
Synonym
Cyclostin
Synonym
(RS)-Cyclophosphamide
Synonym
(±)-Cyclophosphamide
Synonym
Sendoxan
Synonym
Procytox
Synonym
2-[Bis(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorin 2-oxide
Synonym
Asta B 518
Synonym
Claphene
Synonym
Cytophosphan
Synonym
Clafen
Synonym
Genoxal
Synonym
Endoxan
Synonym
Cytoxan
Synonym
Cyclophosphane
Synonym
Cyclophosphan
Synonym
Cyclophosphamide
Synonym
Cyclophosphamid
Synonym
N,N-Bis(β-chloroethyl)-N′,O-trimethylenephosphoric acid ester diamide
Synonym
N,N-Bis(2-chloroethyl)-N′,O-propylenephosphoric acid ester diamide
Synonym
Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester
Synonym
NSC 26271
Synonym
B 518
Synonym
2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide
Synonym
2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide
Synonym
Revimmune
Synonym
Identifiers:
SMILES:
O=P1(N(CCCl)CCCl)NCCCO1
InChI:
InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 261.09 g/mol | Legacy Database |
| cas-canonical-smile | O=P1(OCCCN1)N(CCCl)CCCl None | Legacy Database |
| cas-inchi | InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) None | Legacy Database |
| cas-inchi-key | InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49.5-53 °C None | Legacy Database |
| cas-name | Cyclophosphamide None | Legacy Database |
| LogP | 1.884 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 261.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 260.02481971000003 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 59.19120000000003 | RDKit |