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Molecule
Phenobarbital Sodium
CAS: 57-30-7 · C12H12N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-30-7
- Molecular Formula
- C12H12N2NaO3
- Molecular Mass
- 255.23 g/mol
Identifiers
CAS Registry Number
57-30-7
SMILES
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O.[Na]
InChI Key
ZNCBYKFHRGFCSH-UHFFFAOYSA-N
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);
Names and Synonyms
- Phenobarbital Sodium Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-, sodium salt (1:1) Synonym
- Barbituric acid, 5-ethyl-5-phenyl-, sodium salt Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-, monosodium salt Synonym
- 5-Ethyl-5-phenylbarbituric acid sodium Synonym
- Gardenal sodium Synonym
- Luminal sodium Synonym
- Phenemalum Synonym
- Phenobal sodium Synonym
- Phenobarbital sodium Synonym
- Phenobarbitone sodium Synonym
- Sodium 5-ethyl-5-phenylbarbiturate Synonym
- Sodium luminal Synonym
- Sodium phenobarbital Synonym
- Sodium phenobarbitone Synonym
- Sodium phenylethylbarbiturate Synonym
- Soluble phenobarbital Synonym
- Soluble phenobarbitone Synonym
- Sol phenobarbital Synonym
- Sol phenobarbitone Synonym
- Sodium phenylethylmalonylurea Synonym
- Phenobal Synonym
- Sodium ethylphenylbarbiturate Synonym
- Linasen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.23 g/mol | CAS Common Chemistry |
| 255.22899999999996 g/mol | RDKit | |
| 255.229 g/mol | RDKit | |
| 256.237 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 255.074561524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 255.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2NaO3.
