chempirical

Phenobarbital

C12H12N2O3CAS 50-06-6232.24 g/mol

Open in Covalent MOL file
ONHONHO

Properties

Molecular formula
C12H12N2O3
Molar mass
232.24 g/mol
Exact mass
232.0848 Da
Density
0.7 g/mL
Melting point
174–178 °C
pKa
7.3, 11.8
Flash point
173.9 °C
Water solubility
< 100 mg/L (13.9 °C)
logP
2.38Crippen estimate
Polar surface area
82.3 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 195 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P272, P280, P301+P316, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number
50-06-6
SMILES
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O
InChIKey
DDBREPKUVSBGFI-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

Weigh it out

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

Names and synonyms

60 names · show all
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-
  • Barbituric acid, 5-ethyl-5-phenyl-
  • 5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
  • Adonal
  • Agrypnal
  • Amylofene
  • Barbenyl
  • Barbiphenyl
  • Barbipil
  • Barbita
  • Barbivis
  • Blu-phen
  • Dormiral
  • Doscalun
  • Duneryl
  • Eskabarb
  • 5-Ethyl-5-phenylbarbituric acid
  • Etilfen
  • Euneryl
  • Fenemal
  • Gardenal
  • Gardepanyl
  • Lepinal
  • Liquital
  • Lixophen
  • Luminal
  • Neurobarb
  • Noptil
  • Nunol
  • Phenemal
  • Phenobarbitone
  • Phenoluric
  • Phenonyl
  • Phenylethylbarbituric acid
  • 5-Phenyl-5-ethylbarbituric acid
  • Phenylethylmalonylurea
  • Phob
  • Somonal
  • Stental extentabs
  • Teolaxin
  • Triphenatol
  • Versomnal
  • Sevenal
  • Phenobarbituric acid
  • Lepinaletten
  • Lubergal
  • Phenyral
  • Cratecil
  • Hysteps
  • Phenaemal
  • Sedonal
  • Sedophen
  • Phenobar
  • Talpheno
  • Solfoton
  • NSC 128143
  • NSC 9848
  • Fenemal recip
  • Luminalum
  • 5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Work with Phenobarbital

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.

Phenobarbital sodium57-30-7Salt

Similar compounds

Primidone125-33-765 % similar Benzonal744-80-958 % similar Phenylethylmalonamide7206-76-051 % similar Nirvanol631-07-249 % similar 2-Ethyl-2-phenylbutyric acid5465-28-149 % similar 1,3-Diethyl 2-ethyl-2-phenylpropanedioate76-67-548 % similar 2-Amino-2-phenylbutyric acid5438-07-345 % similar (±)-Glutethimide77-21-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-(Hydroxymethylidene)tryptophan16108-03-5 Nalidixic acid389-08-2 2-Amino-3-(1,2-dihydro-2-oxoquinoline-4-yl)propanoic acid5162-90-3 1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione7391-66-4 Dazoxiben78218-09-4 1-Phenyl-3-carbethoxy-5-pyrazolone89-33-8

Elsewhere

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