Hydantoinsure

Hydantoic acid

HCID 10020CAS 462-60-2

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Grundinformationen

Standard-SMILES: NC(=O)NCC(=O)O
InChIKey: KZVRXPPUJQRGFN-UHFFFAOYSA-N
Summenformel: C3H6N2O3
Durchschnittliche Molmasse: 118,09 g/mol
Monoisotopische Masse: 118,03784205

Überblick

N-carbamoylglycine is a member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has a role as a xenobiotic metabolite and a rat metabolite. It is a N-acylglycine, a monocarboxylic acid and a member of ureas. It is functionally related to a glycine. It is a conjugate acid of a N-carbamoylglycinate.

Namen und Bezeichner

Bevorzugter Name: Hydantoic acid
IUPAC: 2-(carbamoylamino)acetic acid
Lokaler Name: Hydantoinsure
Englischer Name: Hydantoic acid
Summenformel: C3H6N2O3
Molmasse: 118.09

Namen und Synonyme

Hydantoic acid462-60-2N-CarbamoylglycineCarbamoylglycineGlycoluric acidN-CarbamylglycineAcetic acid, ureido-Glycine, N-(aminocarbonyl)-Urea, (carboxymethyl)-Acetic acid, ((aminocarbonyl)amino)-CB 1636Q4F314U63K

Weitere Namen anzeigen

cb1636AKOS B029823glycoluricacidcarbomoylglycineHydantoicAcid>N-CARBAMYLGLYCINEureidoacetic acidn-carbamoyl-glycinHYDANTOIC ACID 98%

NSC-49417DTXSID7060045CHEBI:133351Acetic acid, [(aminocarbonyl)amino]-RefChem:788598DTXCID4040478207-328-52-Ureidoacetic acid

Datenbank-Bezeichner

CAS: 462-60-2
PubChem CID: 10020
DTXSID: DTXSID7060045
ChEBI: CHEBI:133351
UNII: Q4F314U63K
EC Number: 207-328-5
Nikkaji: J2.589E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,4
Polarare Oberfläche (TPSA): 92,4 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 111

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

SpringerMaterials PropertiesDensity

Vapor Pressure0.000247 [mmHg]

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 179 · 179-180 °C
Siedepunkt: 220.6 °C · 220.6°C (rough estimate)
Dichte: 1.5267 · 1.5267 (rough estimate)
Brechungsindex: 1.4715 · 1.4715 (estimate)
storage temp.: Store at room temperature
pka: 1 · pK1: 3.876 (25°C)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: 38.85 g/L · 38.85g/L(25 ºC)
CAS Datenbank: 462 · 462-60-2(CAS DataBase Reference)
EPA chemische Informationen: Glycine, N-(aminocarbonyl)- (462-60-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See N-Glycylglycine.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2924.19.8000
RTECS-Nr.: MB7660000
risk_code: 36/37/38
Toxizität: mouse,LD50,oral,> 1gm/kg (1000mg/kg),Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(4), Pg. 32, 1990.
hazard_code: Xi
safety_code: 26-36