Alloxan

C4H2N2O4CAS 50-71-5142.07 g/mol

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OONHONHO
AmideKetoneLactamUrea

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
-2.08Crippen estimate
Polar surface area
92.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

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

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Identifiers

CAS number
50-71-5
SMILES
C1(=O)C(=O)NC(=O)NC1=O
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)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 188.7, 158.6, 156.6.
[M + H]+
[M + H]+ Calcd for C4H3N2O4 143.0087
[M + Na]+
[M + Na]+ Calcd for C4H2N2NaO4 164.9907
[M − H]−
[M − H]− Calcd for C4HN2O4 140.9942
Elemental analysis
Anal. Calcd for C4H2N2O4: C, 33.82; H, 1.42; N, 19.72.

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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

Parabanic acid120-89-869 % similar Violuric acid87-39-846 % similar 5-Hydroxyuracil496-76-440 % similar Barbituric acid67-52-736 % similar Murexide3051-09-035 % similar Cyclohexanehexone527-31-133 % similar 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-532 % similar Alloxan monohydrate3237-50-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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