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Cyclophosphamide Monohydrate
CAS: 6055-19-2 | C7H17Cl2N2O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6055-19-2
Molecular Formula:
C7H17Cl2N2O3P
Molecular Mass:
279.10 g/mol
Names and Synonyms:
Cyclophosphamide Monohydrate
2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide, hydrate (1:1)
2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide, monohydrate
2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide, monohydrate
2-[Bis(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide monohydrate
Cyclophosphamide monohydrate
Endoxan monohydrate
Cyclophosphamide hydrate
Identifiers:
SMILES:
O.O=P1(N(CCCl)CCCl)NCCCO1
InChI:
InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2
Key Properties
Melting Point
41-45 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.10 g/mol | CAS Common Chemistry |
| 279.10400000000004 g/mol | RDKit | |
| 278.035384394 g/mol | RDKit | |
| Canonical SMILES | O=P1(OCCCN1)N(CCCl)CCCl.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWOQRKCAHTVFLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-45 °C | CAS Common Chemistry |
| Name | Cyclophosphamide monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.07000000000001 Ų | RDKit |
| LogP | 1.0593 | RDKit |
| Molar Refractivity | 62.805000000000035 | RDKit |
