Allantoin

C₄H₆N₄O₃CAS 97-59-6158.12 g/mol

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Properties

Molecular formula: C₄H₆N₄O₃
Molar mass: 158.12 g/mol
Exact mass: 158.0440 Da
Melting point: 239 °C
logP: -0.72Crippen estimate
Polar surface area: 121.3 Å²
H-bond donors / acceptors: 5 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed13.1% of notifiers

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

N=C(O)NC1N=C(O)N=C1O

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)

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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

Allantoinproduct

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

5-Isopropylhydantoin16935-34-538 % similar Allantoic acid99-16-136 % similar 5-(4-Hydroxyphenyl)imidazolidine-2,4-dione2420-17-936 % similar 5-(4-Hydroxyphenyl)-2,4-imidazolidinedione54832-24-536 % similar 5-Hydantoinacetic acid5427-26-934 % similar Phenylhydantoin89-24-734 % similar 5-(2-(Methylthio)ethyl)-2,4-imidazolidinedione13253-44-633 % similar Cyclohexylurea698-90-832 % similar

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

Elsewhere

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