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Secobarbital Sodium
CAS: 309-43-3 | C12H18N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
309-43-3
Molecular Formula:
C12H18N2NaO3
Molecular Mass:
261.28 g/mol
Names and Synonyms:
Secobarbital Sodium
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propen-1-yl)-, sodium salt (1:1)
Secobarbitone sodium
Ional sodium
(RS)-Secobarbital sodium
Seotalnatrium
Barbosec
NSC 10818
Barbituric acid, 5-allyl-5-(1-methylbutyl)-, sodium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, monosodium salt
Evronal Sodium
Quinalbarbitone sodium
Secobarbital sodium
Seconal sodium
Sodium 5-allyl-5-(1-methylbutyl)barbiturate
Sodium secobarbital
Synate
Sodium Seconal
5-Allyl-5-(1-methylbutyl)barbituric acid sodium salt
5-Allyl-5-(1-methylbutyl)malonylurea sodium salt
Meballymal sodium
Bipinal sodium
Immenoctal
Imesonal
Seotal
Pramil
Sebar
Quinalspan
Sedutain
Sodium quinalbarbitone
Identifiers:
SMILES:
C=CCC1(C(C)CCC)C(O)=NC(=O)N=C1O.[Na]
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);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.28 g/mol | CAS Common Chemistry |
| 261.277 g/mol | RDKit | |
| 261.121511716 g/mol | RDKit | |
| 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 | RDKit |
