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Amobarbital Sodium
CAS: 64-43-7 | C11H18N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-43-7
Molecular Formula:
C11H18N2NaO3
Molecular Mass:
249.27 g/mol
Names and Synonyms:
Amobarbital Sodium
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-, sodium salt (1:1)
Barbituric acid, 5-ethyl-5-isopentyl-, sodium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-, monosodium salt
Barbituric acid, 5-ethyl-5-isopentyl-, sodium deriv.
Alitinal
Amobarbital sodium
Amylobarbitone sodium
Amytal sodium
t-Barb
Dorminal
Dusotal
Sodium 5-ethyl-5-isopentylbarbiturate
Sodium amobarbital
Sodium amylobarbitone
Sodium Barbamyl
Sodium ethylisoamylbarbiturate
Sodium isoamylethylbarbiturate
Barbamyl
Sodium Amytal
Sodium amylobarbital
Inmetal
Amsebarb
Barbamil
Isomytal sodium
Ambarlone
Amiotal
S. P. Amobarb
Hypnobal
Sodium 5-ethyl-5-(3-methylbutyl)barbiturate
Dormital
Sodium amital
Iosmytal sodium
Talamo
Identifiers:
SMILES:
CCC1(CCC(C)C)C(O)=NC(=O)N=C1O.[Na]
InChI:
InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.266 g/mol | RDKit | |
| 249.121511716 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(CC)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)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=CGIPTVARALDUTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amobarbital 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 | RDKit |
