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21642-83-1

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Basic Information
CAS No.: 21642-83-1
Name: (R)-(+)-Pentobarbital sodium
Molecular Structure:
Molecular Structure of 21642-83-1 ((R)-(+)-Pentobarbital sodium)
Formula: C11H17N2O3•Na
Molecular Weight: 248.29
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: 1.60930
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Chemistry

Molecule structure of R(+)-Pentobarbital sodium (CAS NO.21642-83-1):

IUPAC Name: Sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione 
Molecular Weight: 248.25405 g/mol
Molecular Formula: C11H17N2NaO3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 248.113687
MonoIsotopic Mass: 248.113687
Topological Polar Surface Area: 64.2
Heavy Atom Count: 17
Complexity: 333
Defined Atom StereoCenter Count: 1
Undefined Atom StereoCenter Count: 1
Canonical SMILES: CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC.[Na+]
Isomeric SMILES: CCC[C@@H](C)C1(C(=O)NC(=O)[N-]C1=O)CC.[Na+]
InChI: InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1/t7-;/m1./s1
InChIKey of R(+)-Pentobarbital sodium (CAS NO.21642-83-1): QGMRQYFBGABWDR-OGFXRTJISA-M

Toxicity Data With Reference

1.    

ipr-mus LD50:185 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 26 (1973),495.
2.    

ivn-mus LD50:147 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(+)-Pentobarbital sodium (CAS NO.21642-83-1) is also named as (+)-Pentobarbital ; R(+)-5-Ethyl-5-(1-methylbutyl)barbituric acid sodium salt ; R(+)-Pentobarbital ; Sodium (R)(+)-pentobarbital ; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt, (R)- (9CI) ; Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, sodium salt, R(+)- .