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Sodium Barbital
CAS: 144-02-5 | C8H12N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-02-5
Molecular Formula:
C8H12N2NaO3
Molecular Mass:
207.19 g/mol
Names and Synonyms:
Sodium Barbital
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, sodium salt (1:1)
Barbital soluble
Barbitone sodium
Diethylmalonylurea sodium
Embinal
Sodium barbital
Sodium barbitone
Sodium 5,5-diethylbarbiturate
Sodium diethylbarbiturate
Soluble barbital
Medinal
Veronal sodium
Sodium Veronal
Nervoseton
Soprinal
Thyalone
Natrinal
Medina
Barbituric acid, 5,5-diethyl-, sodium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, monosodium salt
Barbital sodium
Identifiers:
SMILES:
CCC1(CC)C(O)=NC(=O)N=C1O.[Na]
InChI:
InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);
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 | 207.19 g/mol | CAS Common Chemistry |
| 207.185 g/mol | RDKit | |
| 207.074561524 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=RTZOEZPIPKDVLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium barbital | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 1.4586000000000001 | RDKit |
| Molar Refractivity | 54.292600000000014 | RDKit |
