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Fosphenytoin Sodium
CAS: 92134-98-0 | C16H15N2Na2O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92134-98-0
Molecular Formula:
C16H15N2Na2O6P
Molecular Mass:
408.26 g/mol
Names and Synonyms:
Fosphenytoin Sodium
2,4-Imidazolidinedione, 5,5-diphenyl-3-[(phosphonooxy)methyl]-, sodium salt (1:2)
2,4-Imidazolidinedione, 5,5-diphenyl-3-[(phosphonooxy)methyl]-, disodium salt
ACC 9653
Fosphenytoin sodium
ACC 9653-010
CI 982
Pro-Epanutin
Cetebyx
Fostoin
Disodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate
Identifiers:
SMILES:
O=C1N(COP(=O)(O)O)C(O)=NC1(c1ccccc1)c1ccccc1.[Na].[Na]
InChI:
InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;
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 | 408.26 g/mol | CAS Common Chemistry |
| 408.2580000000001 g/mol | RDKit | |
| 408.0463113900001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(C(=O)N1COP(=O)(O)O)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);; | CAS Common Chemistry |
| InChI Key | InChIKey=CKBXTXIAQHEVAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fosphenytoin sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.66000000000001 Ų | RDKit |
| LogP | 0.9916 | RDKit |
| Molar Refractivity | 100.07790000000003 | RDKit |
