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Ifosfamide
CAS: 3778-73-2 | C7H15Cl2N2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3778-73-2
Molecular Formula:
C7H15Cl2N2O2P
Molecular Mass:
261.09 g/mol
Names and Synonyms:
Ifosfamide
2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-, 2-oxide
2H-1,3,2-Oxazaphosphorine, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-, 2-oxide
A 4942
3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxaazaphosphorin 2-oxide
Ifosfamide
3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide
Asta Z 4942
Isoendoxan
Isophosphamide
NSC 109724
Ifosfamid
Iphosphamide
3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorin 2-oxide
Holoxan 1000
Isofosfamide
Z 4942
Ifomide
Ifosphamide
Mitoxana
Holoxan
(±)-Ifosfamide
Cyfos
Naxamide
Ifex
MJF 9325
Ifosfomide
(2-Chloro-ethyl)-[3-(2-chloro-ethyl)-2-oxo-2λ*5*-[1,3,2]oxazaphosphinan-2-yl]-amine
Identifiers:
SMILES:
O=P1(NCCCl)OCCCN1CCCl
InChI:
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
Key Properties
Melting Point
39-41 °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 | 261.09 g/mol | CAS Common Chemistry |
| 261.08899999999994 g/mol | RDKit | |
| 260.02481971 g/mol | RDKit | |
| Canonical SMILES | O=P1(OCCCN1CCCl)NCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | Ifosfamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.884 | RDKit |
| Molar Refractivity | 59.19120000000003 | RDKit |
