Barbituric Acid
Grundinformationen
- CAS
944357-77-1- Standard-SMILES
O=C1CC(=O)NC(=O)N1- InChIKey
HNYOPLTXPVRDBG-UHFFFAOYSA-N- Summenformel
- C4H4N2O3
- Durchschnittliche Molmasse
- 128,09 g/mol
Überblick
Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as a xenobiotic and an allergen. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).
Namen und Bezeichner
- Bevorzugter Name
- Barbituric Acid
- IUPAC
- 1,3-diazinane-2,4,6-trione
- Englischer Name
- Barbituric acid
- Summenformel
- C4H4N2O3
- Molmasse
- 128.08616
Namen und Synonyme
BARBITURIC ACID67-52-7MalonylureaPyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrionepyrimidine-2,4,6(1H,3H,5H)-trionePyrimidinetriol2,4,6-TrioxohexahydropyrimidineBarbiturateDTXSID8020129CHEBI:16294WQ92Y2793G
Weitere Namen anzeigen
Ai3-02724
NSC-7889DTXCID201294,6-dihydroxy-2,5-dihydropyrimidin-2-oneCHEBI:29745RefChem:116475CHEBI:22693200-658-06-Hydroxyuracil
Datenbank-Bezeichner
- CAS
944357-77-1- ChEMBL
CHEMBL574699- ChEBI
CHEBI:16294- UNII
- WQ92Y2793G
- EC Number
- 200-658-0
- Nikkaji
- J348D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,5
- Polarare Oberfläche (TPSA)
- 75,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 168
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyrimidines
DrugsPharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
SpringerMaterials PropertiesBoiling point
LogP
-1.47
-1.41
Solubility1.9e-05 mg/mL at 37 °C
Melting Point248 °C
Physical Description
Dry Powder
White powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section112.69 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 35.7% (60 of 168) of reports.
Warning
H315 (63.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 168 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4,6(1H,3H,5H)-Pyrimidinetrione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 25-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/13234
2,4,6(1H,3H,5H)-Pyrimidinetrione: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Unsubstituted barbituric acid has no hypnotic properties. [Merck Index] Causes somnolence, impaired liver function tests, depressed renal function tests, and other changes in urine composition in acute inhalation studies of rats; Causes somnolence and ataxia in oral lethal-dose studies of mice and rats; Causes somnolence and impaired liver function tests in 30-day intermittent inhalation studies of rats; [RTECS] An irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (63.1%)
Chemie und Industrie
Verwendung und Herstellung
UsesUsed to make plastics and pharmaceuticals; [Merck Index]
U.S. Production2023: 30,291 lb
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2,4,6(1H,3H,5H)-Pyrimidinetrione: ACTIVE
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