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Basic Information
CAS No.: 3237-50-1
Name: 5,5-dihydroxyperhydropyrimidinetrione
Molecular Structure:
Molecular Structure of 3237-50-1 (5,5-dihydroxyperhydropyrimidinetrione)
Formula: C4H4 N2 O5
Molecular Weight: 160.086
Synonyms: Barbituricacid, 5,5-dihydroxy- (8CI);Alloxan hydrate;Alloxan monohydrate;Alloxanemonohydrate;NSC 221304;
EINECS: 221-796-8
Density: 1.99g/cm3
Melting Point: 172 °C
Boiling Point: °Cat760mmHg
Flash Point: °C
Hazard Symbols: Moderately toxic by ingestion.
Safety: A poison by intraperitoneal and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 115.73000
LogP: -2.30910
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Chemistry

Product Name: 5,5-Dihydroxybarbituric acid (CAS NO.3237-50-1)


Molecular Formula: C4H4N2O5
Molecular Weight: 160.08496g/mol
Mol File: 3237-50-1.mol
Einecs: 221-796-8
Appearance: White granular solid
Density: 1.99 g/cm3 
Water Solubility: Soluble in water
Surface Tension: 114.1 dyne/cm
XLogP3-AA: -2.5
H-Bond Donor: 4
H-Bond Acceptor: 5
IUPAC Name: 5,5-dihydroxy-1,3-diazinane-2,4,6-trione
Canonical SMILES: C1(=O)C(C(=O)NC(=O)N1)(O)O
InChI: InChI=1S/C4H4N2O5/c7-1-4(10,11)2(8)6-3(9)5-1/h10-11H,(H2,5,6,7,8,9) 
InChIKey: ZIIHZVKHFWOENY-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

sce-ham-ovr 2490 mg/L

     EMMUEG    Environmental and Molecular Mutagenesis. 13 (1989),60.
2.    

ivn-rat TDLo:40 mg/kg (female 1W pre):REP

     TOLED5    Toxicology Letters. 62 (1992),263.
3.    

orl-rat LD :>500 mg/kg

     NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),21.
4.    

ivn-ckn LDLo:400 mg/kg

     IVEJAC    Indian Veterinary Journal. 67 (1990),805.
5.    

ivn-rat TDLo:42 mg/kg

     BCPCA6    Biochemical Pharmacology. 62 (2001),357.
6.    

ipr-rat TDLo:150 mg/kg

     BIPBU*    Biological & pharmaceutical bulletin. 25 (2002),526.

Safety Profile

A poison by intraperitoneal and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 5,5-Dihydroxybarbituric acid ,its CAS NO. is 3237-50-1,the synonyms is 2,4,5,6(1H,3H)-Pyrimidinetetrone hydrate ; 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate ; 5,5-Dihydroxy-2,4,6(1H,3H,5H)-pyrimidinetrione ; 5-24-09-00382 (Beilstein Handbook Reference) ; Alloxan hydrate ; Alloxan monohydrate ; BRN 0155548 ; CCRIS 5957 ; EINECS 221-796-8 ; NSC 221304 ; Barbituric acid, 5,5-dihydroxy- .