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| CAS No.: | 51165-36-7 |
|---|---|
| Name: | R(+)-Secobarbital sodium |
| Molecular Structure: | |
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| Formula: | C12H17N2O3•Na |
| Molecular Weight: | 260.268 |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by intraperitoneal and intravenous routes. Abuse may lead to addiction. When heated to decomposition it emits toxic fumes of NOx and Na2O. See also BARBITURATES. |
| PSA: | 85.08000 |
| LogP: | 1.77540 |
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Chemistry
Molecule structure of R(+)-Secobarbital sodium (CAS NO.51165-36-7):
IUPAC Name: Sodium 4,6-dioxo-5-[(2R)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate
Molecular Weight: 260.26475 g/mol
Molecular Formula: C12H17N2NaO3
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 260.113687
MonoIsotopic Mass: 260.113687
Topological Polar Surface Area: 81.6
Heavy Atom Count: 18
Complexity: 382
Defined Atom StereoCenter Count: 1
Undefined Atom StereoCenter Count: 1
Canonical SMILES: CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[Na+]
Isomeric SMILES: CCC[C@@H](C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[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);/q;+1/p-1/t8-;/m1./s1
InChIKey of R(+)-Secobarbital sodium (CAS NO.51165-36-7): AXXJTNXVUHVOJW-DDWIOCJRSA-M
Toxicity Data With Reference
| 1. | ipr-mus LD50:137 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 26 (1973),495. | ||
| 2. | ivn-mus LD50:130 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 26 (1973),495. |
Safety Profile
Poison by intraperitoneal and intravenous routes. Abuse may lead to addiction. When heated to decomposition it emits toxic fumes of NOx and Na2O. See also BARBITURATES.
Specification
R(+)-Secobarbital sodium (CAS NO.51165-36-7) is also named as 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, monosodium salt, (R)- ; R(+)-5-Allyl-5-(1-methylbutyl)barbituric acid sodium salt ; Barbituric acid, 5-allyl-5-(1-methylbutyl)-, sodium salt, R(+)- .