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Phenytoin Sodium
CAS: 630-93-3 | C15H12N2NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-93-3
Molecular Formula:
C15H12N2NaO2
Molecular Weight:
275.263 g/mol
Names and Synonyms:
Phenytoin Sodium
5,5-Diphenyl-2,4-imidazolidinedione sodium salt
Prompt
Phenyloin
M-toin
Minetoin
Phenytoin soluble
Diphantoine
Diphenylan sodium
Hydantin
Aleviatin sodium
Epsolin
Solantyl
Epanutin
Diphenine
Enkefal
Epilan D
Ditoin
Epelin
Eptoin
Fenitoin sodium
Antisacer
Difenin
Diphenin
Sodium diphenylhydantoinate
Hydantoinal
Dilantin
Diphenylhydantoin sodium
Sodium diphenylhydantoin
Difhydan
Soluble Phenytoin
Sodium phenytoin
Sodium 5,5-diphenyl-2,4-imidazolidinedione
Sodium 5,5-diphenylhydantoin
Phenytoin sodium
5,5-Diphenylhydantoin sodium
2,4-Imidazolidinedione, 5,5-diphenyl-, monosodium salt
Hydantoin, 5,5-diphenyl-, sodium salt
2,4-Imidazolidinedione, 5,5-diphenyl-, sodium salt (1:1)
Tacosal
Danten
Identifiers:
SMILES:
OC1=NC(c2ccccc2)(c2ccccc2)C(O)=N1.[Na]
InChI:
InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 275.26 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C1NC(=O)C(N1)(C=2C=CC=CC2)C=3C=CC=CC3 None | Legacy Database |
| cas-inchi | InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19); None | Legacy Database |
| cas-inchi-key | InChIKey=JBSMSVZHETUQQA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phenytoin sodium None | Legacy Database |
| LogP | 2.4334999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 275.263 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 275.079646904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 79.54560000000005 | RDKit |
