(±)-Pentobarbital

C11H18N2O3CAS 76-74-4226.28 g/mol

Open in Covalent MOL file
ONHONHO

Properties

Molecular formula
C11H18N2O3
Molar mass
226.28 g/mol
Exact mass
226.1317 Da
Melting point
130 °C
pKa
8.17, 12.67
Water solubility
679 mg/L (25 °C)
logP
2.87Crippen estimate
Polar surface area
82.3 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)Health Hazard (GHS08)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number
76-74-4
SMILES
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O
InChIKey
WEXRUCMBJFQVBZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O3/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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-
  • Barbituric acid, 5-ethyl-5-(1-methylbutyl)-
  • 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • Ethaminal
  • 5-Ethyl-5-(1-methylbutyl)barbituric acid
  • Pentobarbital
  • Pentobarbitone
  • Rivadorm
  • 5-Ethyl-5-(sec-pentyl)barbituric acid
  • Nembutal
  • Mebubarbital
  • Pentabarbitone
  • Pentobarbituric acid
  • Neodorm (new)
  • Neodorm
  • Phetobarbitone
  • (RS)-Pentobarbital
  • (±)-Pentobarbitone
  • NSC 28708

Work with (±)-Pentobarbital

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pentobarbital sodium57-33-0Salt

Similar compounds

(±)-Thiopental76-75-569 % similar 1,3-Diethyl 2-ethyl-2-(1-methylbutyl)propanedioate76-72-249 % similar Phenobarbital50-06-641 % similar Alloxantin76-24-437 % similar 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione511-67-136 % similar 2-Methylvaleric acid97-61-034 % similar Valproic acid99-66-133 % similar D-Norvaline2013-12-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1-Dimethylethyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate1234616-51-3 1,1-Dimethylethyl (1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate361440-67-7 Amobarbital57-43-2

Elsewhere

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