2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate

HCID 16723CAS 2244-11-3

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Grundinformationen

Standard-SMILES: O.O=C1NC(=O)C(=O)C(=O)N1
InChIKey: DSXMTJRUNLATRP-UHFFFAOYSA-N
Summenformel: C4H2N2O4.H2O
Durchschnittliche Molmasse: 160,09 g/mol
Monoisotopische Masse: 160,01202123

Namen und Bezeichner

Bevorzugter Name: 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate
IUPAC: 1,3-diazinane-2,4,5,6-tetrone;hydrate
Englischer Name: ALLOXAN MONOHYDRATE
Summenformel: C4H4N2O5
Molmasse: 160.09

Namen und Synonyme

2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate1,3-diazinane-2,4,5,6-tetrone hydrateDTXSID4074859RefChem:442735DTXCID90366982244-11-3Pyrimidine-2,4,5,6(1H,3H)-tetraone hydrateAlloxan, monohydrate5,6-DioxyuracilAlloxan (hydrate)2,4,5,6-TetraoxypyrimidineMFCD00149399

Weitere Namen anzeigen

Alloxan99%MESOXALYLUREAAlloxan, 98.5%Urea monohydrateALLOXANE DIHYDRATEALLOXAN MONOHYDRATEAlloxan MomohydrateALLOXAN ( HYDRATE) GRLABOTEST-BB LT00138148

Alloxan monohydrate, 98%SCHEMBL344222DS-4661SB57531Pyrimidine-2,4,5,6(1H,3H)-tetraone monohydrate1,3-dihydropyrimidine-2,4,5,6-tetraone, hydratemesoxalylurea, monohydratemesoxalylcarbamidemonohydrate

Datenbank-Bezeichner

CAS: 2244-11-3
PubChem CID: 16723
DTXSID: DTXSID4074859
EC Number: 607-078-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 93,3 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 222

Physikochemische Eigenschaften

Schmelzpunkt: 255 °C · 255 °C (dec.)(lit.)
storage temp.: 2 · 2-8°C
Löslichkeit: 2 O: · H2O: may be hazy yellow
Aggregatzustand: Crystalline Powder
Farbe: Off-white to beige-yellow
Wasserlöslichkeit: Soluble in water, ethanol, acetone, glacial acetic acid and methanol. Slightly soluble in chloroform, petroleum ether, toluene, ethyl acetate and acetic anhydride. Insoluble in ether.
Merck: 14 · 14,282
BRN: 5309394 · 5309394
InChI: InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2
InChIKey: DSXMTJRUNLATRP-UHFFFAOYSA-N
SMILES: O=C1C(NC(=O)NC1=O)=O.O
CAS Datenbank: 2244 · 2244-11-3(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate (2244-11-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate

Alloxan: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
tsca: Yes
hs_code: 29335995
RTECS-Nr.: UW0492000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral