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Fotemustine
CAS: 92118-27-9 | C9H19ClN3O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92118-27-9
Molecular Formula:
C9H19ClN3O5P
Molecular Mass:
315.69 g/mol
Names and Synonyms:
Fotemustine
Phosphonic acid, P-[1-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]ethyl]-, diethyl ester
Phosphonic acid, [1-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]ethyl]-, diethyl ester
Fotemustine
Muphoran
S 10036
Mustophorane
1-(2-Chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea
Identifiers:
SMILES:
CCOP(=O)(OCC)C(C)N=C(O)N(CCCl)N=O
InChI:
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)
Key Properties
Melting Point
85 °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 | 315.69 g/mol | CAS Common Chemistry |
| 315.694 g/mol | RDKit | |
| 315.07508501800004 g/mol | RDKit | |
| Canonical SMILES | O=NN(C(=O)NC(C)P(=O)(OCC)OCC)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YAKWPXVTIGTRJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Fotemustine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.78999999999999 Ų | RDKit |
| LogP | 2.734700000000001 | RDKit |
| Molar Refractivity | 73.60530000000004 | RDKit |
