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Molecule
Secobarbital Sodium
CAS: 309-43-3 · C12H18N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 309-43-3
- Molecular Formula
- C12H18N2NaO3
- Molecular Mass
- 261.28 g/mol
Identifiers
CAS Registry Number
309-43-3
SMILES
C=CCC1(C(C)CCC)C(O)=NC(=O)N=C1O.[Na]
InChI Key
APVPNHUAMOGOKN-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);
Names and Synonyms
- Secobarbital Sodium Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propen-1-yl)-, sodium salt (1:1) Synonym
- Secobarbitone sodium Synonym
- Ional sodium Synonym
- (RS)-Secobarbital sodium Synonym
- Seotalnatrium Synonym
- Barbosec Synonym
- NSC 10818 Synonym
- Barbituric acid, 5-allyl-5-(1-methylbutyl)-, sodium salt Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, monosodium salt Synonym
- Evronal Sodium Synonym
- Quinalbarbitone sodium Synonym
- Secobarbital sodium Synonym
- Seconal sodium Synonym
- Sodium 5-allyl-5-(1-methylbutyl)barbiturate Synonym
- Sodium secobarbital Synonym
- Synate Synonym
- Sodium Seconal Synonym
- 5-Allyl-5-(1-methylbutyl)barbituric acid sodium salt Synonym
- 5-Allyl-5-(1-methylbutyl)malonylurea sodium salt Synonym
- Meballymal sodium Synonym
- Bipinal sodium Synonym
- Immenoctal Synonym
- Imesonal Synonym
- Seotal Synonym
- Pramil Synonym
- Sebar Synonym
- Quinalspan Synonym
- Sedutain Synonym
- Sodium quinalbarbitone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.28 g/mol | CAS Common Chemistry |
| 261.277 g/mol | RDKit | |
| 262.285 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(CC=C)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=APVPNHUAMOGOKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Secobarbital sodium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.6509 | RDKit |
| Molar Refractivity | 72.59660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 261.121511716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 261.28 g/mol. Edit any field — others recompute live.
