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Pentobarbital Sodium
CAS: 57-33-0 | C11H18N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-33-0
Molecular Formula:
C11H18N2NaO3
Molecular Weight:
249.26600000000002 g/mol
Names and Synonyms:
Pentobarbital Sodium
Synonym
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, sodium salt (1:1)
Synonym
Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, sodium salt
Synonym
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt
Synonym
844
Synonym
Barpental
Synonym
Embutal
Synonym
Isobarb
Synonym
Mebubarbital sodium
Synonym
Napental
Synonym
Nembutal sodium
Synonym
Pental
Synonym
Pentobarbital sodium
Synonym
Pentobarbitone sodium
Synonym
Pentone
Synonym
Sagatal
Synonym
Sodium ethaminal
Synonym
Sodium 5-ethyl-5-(1-methylbutyl)barbiturate
Synonym
Sodium nembutal
Synonym
Sodium-Pent
Synonym
Sodium pentobarbital
Synonym
Sodium pentobarbitone
Synonym
Sodium pentobarbiturate
Synonym
Soluble pentobarbital
Synonym
Sopental
Synonym
Sotyl
Synonym
Ethaminal sodium
Synonym
5-Ethyl-5-(1-methylbutyl) barbituric acid sodium salt
Synonym
Diabutal
Synonym
Vetbutal
Synonym
Mebumal sodium
Synonym
Pacifan
Synonym
Etaminal sodium
Synonym
Pentonal
Synonym
Auropan
Synonym
Euthatal
Synonym
Somnopentyl
Synonym
Biosedan
Synonym
Butylone
Synonym
V-Pento
Synonym
Mebunat
Synonym
Euthanyl
Synonym
RS-Pentobarbital sodium
Synonym
Praecicalm
Synonym
Narcoren
Synonym
Somnotol
Synonym
NSC 10816
Synonym
Sodium pental
Synonym
Entobar
Synonym
Identifiers:
SMILES:
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O.[Na]
InChI:
InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);
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 | 249.27 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16); None | Legacy Database |
| cas-inchi-key | InChIKey=UAMVYWFSQGYHFV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127 °C (decomp) None | Legacy Database |
| cas-name | Pentobarbital sodium None | Legacy Database |
| LogP | 2.4848 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 249.26600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 249.121511716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 68.07360000000004 | RDKit |