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Molecule
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
Identifiers
CAS Registry Number
92118-27-9
SMILES
CCOP(=O)(OCC)C(C)N=C(O)N(CCCl)N=O
InChI Key
YAKWPXVTIGTRJH-UHFFFAOYSA-N
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)
Names and Synonyms
- Fotemustine Synonym
- Phosphonic acid, P-[1-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]ethyl]-, diethyl ester Synonym
- Phosphonic acid, [1-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]ethyl]-, diethyl ester Synonym
- Fotemustine Synonym
- Muphoran Synonym
- S 10036 Synonym
- Mustophorane Synonym
- 1-(2-Chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.69 g/mol | CAS Common Chemistry |
| 315.694 g/mol | RDKit | |
| 315.691 g/mol | chempirical lib | |
| 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 |
| 100.79 Ų | RDKit | |
| LogP | 2.734700000000001 | RDKit |
| 2.7347 | RDKit | |
| Molar Refractivity | 73.60530000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 315.07508501800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 315.69 g/mol. Edit any field — others recompute live.
