5-Formyluracil
Grundinformationen
- CAS
1195-08-0- Standard-SMILES
O=Cc1c[nH]c(=O)[nH]c1=O- InChIKey
OHAMXGZMZZWRCA-UHFFFAOYSA-N- Summenformel
- C5H4N2O3
- Durchschnittliche Molmasse
- 140,1 g/mol
- Monoisotopische Masse
- 140,02219199
Überblick
5-formyluracil is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a mutagen and a human metabolite. It is an aldehyde, a pyrimidone and a nucleobase analogue. It is functionally related to a 5-hydroxymethyluracil and a thymine.
Namen und Bezeichner
- Bevorzugter Name
- 5-Formyluracil
- IUPAC
- 2,4-dioxo-1H-pyrimidine-5-carbaldehyde
- Englischer Name
- 5-FORMYLURACIL
- Summenformel
- C5H4N2O3
- Molmasse
- 140.1
Namen und Synonyme
5-Formyluracil1195-08-0Uracil 5-carbaldehydeF2SUM4W8EBNSC-197200NSC-241524CHEBI:80961RefChem:536054625-171-42,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde2,4-dioxo-1H-pyrimidine-5-carbaldehyde5-Formyl uracil
Weitere Namen anzeigen
IMMuregNSC 197200NSC 241524AURORA KA-6505-FORMILURACIL5-Formyluracil 98%5-Formyluracil,98%RARECHEM AH CK 01065-FORMYLURACIL USP/EP/BP
2,4-dihydroxypyrimidine-5-carbaldehyde5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-MFCD00192185Uracil-5-carboxaldehyde5-Formyluracil, 98%DTXSID40922994CS-W0143602,4-diketo-1H-pyrimidine-5-carbaldehyde
Datenbank-Bezeichner
- CAS
1195-08-0- PubChem CID
- 304590
- DTXSID
DTXSID40922994- ChEBI
CHEBI:80961
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1
- Polarare Oberfläche (TPSA)
- 75,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 231
Experimentelle und physikochemische Eigenschaften
LogP-1.03
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · >300 °C (dec.) (lit.)
- Dichte
- 1.567 · 1.567±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 7.27 · 7.27±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Pale Yellow
- InChI
- InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
- InChIKey
- OHAMXGZMZZWRCA-UHFFFAOYSA-N
- SMILES
- C1(=O)NC=C(C=O)C(=O)N1
- CAS Datenbank
- 1195 · 1195-08-0(CAS DataBase Reference)
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
Warning
H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationChemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Anwendungen
Verwenden5-Formyluracil may be used for the preparation of covalently linked base with 5-aminocytosine pair via Schiff base formation.
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