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Phenobarbital Sodium
CAS: 57-30-7 | C12H12N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-30-7
Molecular Formula:
C12H12N2NaO3
Molecular Mass:
255.23 g/mol
Names and Synonyms:
Phenobarbital Sodium
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-, sodium salt (1:1)
Barbituric acid, 5-ethyl-5-phenyl-, sodium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-, monosodium salt
5-Ethyl-5-phenylbarbituric acid sodium
Gardenal sodium
Luminal sodium
Phenemalum
Phenobal sodium
Phenobarbital sodium
Phenobarbitone sodium
Sodium 5-ethyl-5-phenylbarbiturate
Sodium luminal
Sodium phenobarbital
Sodium phenobarbitone
Sodium phenylethylbarbiturate
Soluble phenobarbital
Soluble phenobarbitone
Sol phenobarbital
Sol phenobarbitone
Sodium phenylethylmalonylurea
Phenobal
Sodium ethylphenylbarbiturate
Linasen
Identifiers:
SMILES:
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O.[Na]
InChI:
InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);
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 | 255.23 g/mol | CAS Common Chemistry |
| 255.22899999999996 g/mol | RDKit | |
| 255.074561524 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=ZNCBYKFHRGFCSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenobarbital sodium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.0002 | RDKit |
| Molar Refractivity | 69.68860000000002 | RDKit |
