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Molecule
Pentobarbital Sodium
CAS: 57-33-0 · C11H18N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-33-0
- Molecular Formula
- C11H18N2NaO3
- Molecular Mass
- 249.27 g/mol
Identifiers
CAS Registry Number
57-33-0
SMILES
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O.[Na]
InChI Key
UAMVYWFSQGYHFV-UHFFFAOYSA-N
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);
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.26600000000002 g/mol | RDKit | |
| 249.266 g/mol | RDKit | |
| 250.274 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=UAMVYWFSQGYHFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C (decomp) | CAS Common Chemistry |
| Name | Pentobarbital sodium | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.4848 | RDKit |
| Molar Refractivity | 68.07360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 249.121511716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 249.27 g/mol. Edit any field — others recompute live.
