chempirical

Alloxan

C4H2N2O4CAS 50-71-5142.07 g/mol

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Ketone

Properties

Molecular formula
C4H2N2O4
Molar mass
142.07 g/mol
Exact mass
142.0015 Da
Density
1.839 g/mL (at −5 °C)
Melting point
256 °C (decomposes)
pKa
6.63 (25 °C)
Water solubility
freely soluble
logP
-0.40Crippen estimate
Polar surface area
99.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
50-71-5
SMILES
O=C1N=C(O)C(=O)C(O)=N1
InChIKey
HIMXGTXNXJYFGB-UHFFFAOYSA-N
InChI
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

Weigh it out

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

Names and synonyms

10 names
  • 2,4,5,6(1H,3H)-Pyrimidinetetrone
  • Mesoxalylcarbamide
  • Mesoxalylurea
  • 2,4,5,6-Tetraoxohexahydropyrimidine
  • Alloxane
  • Pyrimidinetetrone
  • 2,4,5,6-Pyrimidinetetrone
  • NSC 7169
  • 1,3-Diazinane-2,4,5,6-tetrone
  • 2-Hydroxy-1,4,5,6-tetrahydropyrimidine-4,5,6-trione

Reactions

Work with Alloxan

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.

2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1)2244-11-3Hydrate

Similar compounds

Violuric acid87-39-854 % similar Barbituric acid67-52-742 % similar Murexide3051-09-041 % similar Alloxantin76-24-438 % similar 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-537 % similar 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione511-67-137 % similar Tetrahydroxy-1,4-benzoquinone319-89-133 % similar 5-Nitrobarbituric acid480-68-232 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia