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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
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, sodium salt (1:1)
Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, sodium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt
844
Barpental
Embutal
Isobarb
Mebubarbital sodium
Napental
Nembutal sodium
Pental
Pentobarbital sodium
Pentobarbitone sodium
Pentone
Sagatal
Sodium ethaminal
Sodium 5-ethyl-5-(1-methylbutyl)barbiturate
Sodium nembutal
Sodium-Pent
Sodium pentobarbital
Sodium pentobarbitone
Sodium pentobarbiturate
Soluble pentobarbital
Sopental
Sotyl
Ethaminal sodium
5-Ethyl-5-(1-methylbutyl) barbituric acid sodium salt
Diabutal
Vetbutal
Mebumal sodium
Pacifan
Etaminal sodium
Pentonal
Auropan
Euthatal
Somnopentyl
Biosedan
Butylone
V-Pento
Mebunat
Euthanyl
RS-Pentobarbital sodium
Praecicalm
Narcoren
Somnotol
NSC 10816
Sodium pental
Entobar
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 |
