Grundinformationen
- Standard-SMILES
O=c1cc[nH]c(=O)[nH]1- InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N- Summenformel
- C4H4N2O2
- Durchschnittliche Molmasse
- 112,09 g/mol
- Monoisotopische Masse
- 112,02727738
Namen und Bezeichner
- Bevorzugter Name
- Uracil
- IUPAC
- 1H-pyrimidine-2,4-dione
- Englischer Name
- URACIL-5-D1
- Summenformel
- C4H3DN2O2
- Molmasse
- 113.09
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
24897-50-5、2920-92-5、51953-14-1、51953-20-9、66-22-8- PubChem CID
- 1174
- DTXSID
DTXSID4021424- ChEMBL
CHEMBL566- ChEBI
CHEBI:17568- UNII
- 56HH86ZVCT
- EC Number
- 200-621-9
- Nikkaji
- J4.842I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,1
- Polarare Oberfläche (TPSA)
- 58,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 161
Experimentelle und physikochemische Eigenschaften
LogP
-1.07
-1.07
Solubility
3600
3.6 mg/mL
Melting Point
338
330 °C
Physical Description
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
0.68
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
126.98 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
115 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
112.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
118.5 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
113.5 Ų [M-H]-;126.2 Ų [M+H]+
Physikochemische Eigenschaften
- CAS Number Unlabeled
- 66 · 66-22-8
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 82.4% (14 of 17) of all reports.
Warning
H315 (11.8%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (11.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (11.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 17 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 14 of 17 reports by companies.;There are 3 notifications provided by 3 of 17 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 31-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19811
2,4(1H,3H)-Pyrimidinedione: Does not have an individual approval but may be used under an appropriate group standard
Regulatorische Informationen
Regulatory Information
Status: Active Update: 31-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19811
2,4(1H,3H)-Pyrimidinedione: Does not have an individual approval but may be used under an appropriate group standard
Chemie und Industrie
Pharmakologische Informationen
Metabolite Pathways
Beta Ureidopropionase Deficiency;beta-Alanine metabolism;Carnosinuria, carnosinemia;Dihydropyrimidinase Deficiency;GABA-Transaminase Deficiency;MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy);Pyrimidine metabolism;UMP Synthase Deficiency (Orotic Aciduria);Ureidopropionase Deficiency
Verwendung und Herstellung
Uses
Produced by hydrolysis of nucleic acids; Used in biochemical research; [Merck Index]
Use (kg; approx.) in Germany (2009): >10;Consumption (g per capita; approx.) in Germany (2009): 0.000122;Calculated removal (%): 75.1
Anwendungen
VerwendenUracil-d can be used to treat Hepatitis C, HSV, RSV, HCV, and as an anti-tumor agent.
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