Allantoin

C4H6N4O3CAS 97-59-6158.12 g/mol

Open in Covalent MOL file
ONHONHNHONH2
AmideLactamUrea

Properties

Molecular formula
C4H6N4O3
Molar mass
158.12 g/mol
Exact mass
158.0440 Da
Melting point
239 °C
logP
-2.18Crippen estimate
Polar surface area
113.3 Ų
H-bond donors / acceptors
4 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 367 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
97-59-6
SMILES
C1(C(=O)NC(=O)N1)NC(=O)N
InChIKey
POJWUDADGALRAB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
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, 1H), 6.69 (t, J = 5.0 Hz, 1H), 5.00 (br d, J = 5.0 Hz, 1H), 5.00 (br d, J = 5.0 Hz, 1H), 5.00 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.3, 158.6, 158.6, 71.9.
[M + H]+
[M + H]+ Calcd for C4H7N4O3 159.0513
[M + Na]+
[M + Na]+ Calcd for C4H6N4NaO3 181.0332
[M − H]−
[M − H]− Calcd for C4H5N4O3 157.0367
Elemental analysis
Anal. Calcd for C4H6N4O3: C, 30.39; H, 3.83; N, 35.43.

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Names and synonyms

19 names · show all
  • Urea, N-(2,5-dioxo-4-imidazolidinyl)-
  • Urea, (2,5-dioxo-4-imidazolidinyl)-
  • N-(2,5-Dioxo-4-imidazolidinyl)urea
  • Cordianine
  • Glyoxyldiureide
  • 5-Ureidohydantoin
  • Allantol
  • Sebical
  • Glyoxyldiureid
  • Glyoxylic diureide
  • (2,5-Dioxo-4-imidazolidinyl)urea
  • DL-Allantoin
  • (±)-Allantoin
  • Psoralon
  • Septalan
  • NSC 7606
  • Allantion
  • SD 101
  • 1-(2,5-Dioxoimidazolidin-4-yl)urea

Reactions

Work with Allantoin

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

Similar compounds

Allantoic acid99-16-145 % similar 5-Methylhydantoin616-03-542 % similar 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-540 % similar 5-Isopropylhydantoin16935-34-539 % similar Biuret108-19-038 % similar 5-Ethylhydantoin15414-82-138 % similar Cyclohexylurea698-90-836 % similar Phenylhydantoin89-24-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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