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HCID 1135Erstellt: 26. Oktober 2026

5-Methyluracil

5-Methylpyrimidine-2,4(1H,3H)-dione · 5-METHYLURACIL · THYMIN · 2,4-DIHYDROXY-5-METHYLPYRIMIDINE · 5-Methyl-2,4-dioxypyrimidine · Zidovudine Related CoMpound C · 5-Methyl-2,4(1H,3H)-pyrimidinedione · 4(1H,3H)-Pyrimidinedione,5-methyl-2

https://huagongshe.com/de/chemical/1135

Molekülstruktur von 5-Methyluracil

Identifikatoren & physikalische Daten

CAS No.2792-47-4
SummenformelC5H6N2O2
Durchschnittliche Molmasse126,11 g/mol
Monoisotopische Masse126,04292743 g/mol
SMILESCc1c[nH]c(=O)[nH]c1=O
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
PubChem CID1135
ChEMBLCHEMBL993
ChEBICHEBI:17821
EC No.200-616-1
DTXSIDDTXSID4052342
Lokaler Name5-Methyluracil

Chemische & physikalische Eigenschaften

XLogP-0,6
Polarare Oberfläche (TPSA)58,2
H-Brücken-Donoren2
H-Brücken-Akzeptoren2
Frei drehbare Bindungen0
Schwere Atome9
Formalladung0
Komplexität195
StoffklassenBiological Agents -> Nucleic Acids and Derivatives
ArzneimittelPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCoriolis coupling
LogP (Verteilungskoeffizient)-0.62
Löslichkeit3.82 mg/mLDMSO (Slightly), Methanol (Slightly, Heated)Soluble in hot water. Slightly soluble in alcohol.
Schmelzpunkt320 °C~320 °C (dec.) (lit.)
Dampfdruck0.00000133 [mmHg]
Physical DescriptionSolid[Merck Index] White crystalline powder[Alfa Aesar MSDS]
Ionization EfficiencyPositive1.162.7Agilent XCTElectrospray ionizationformic acid (5.3nM)
Collision Cross Section121.0 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4052342]115 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]122.1 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]117.39 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]126.14 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]
Siedepunkt234.21°C (rough estimate)
Dichte1.3541 (rough estimate)
Brechungsindex1.5090 (estimate)
LagerbedingungenSealed in dry,Room Temperature
AggregatzustandPowder
pKa (Säurekonstante)9.94(at 25℃)
FarbeWhite
Biologische Quellesynthetic (organic)
Spezifische WärmekapazitätCp(crystal): 1.2 J/(g·K), at 25℃
Decomposition335 °C
Merck14,9398
BRN607626
StabilitätStable. Incompatible with strong oxidizing agents.
Kosmetik-Inhaltsstoffe FunktionenSKIN CONDITIONING
InChI1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILESCC1=CNC(=O)NC1=O
LogP (Verteilungskoeffizient)-0.620
CAS Datenbank65-71-4(CAS DataBase Reference)
NIST chemische InformationenThymine(65-71-4)
EPA chemische InformationenThymine (65-71-4)

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.WarningH319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory.
Regulatorische InformationenChemical: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - 2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Environment tier I assessment
GefahrenübersichtMay cause eye irritation[Alfa Aesar MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (42.9%)
Wassergefährdungsklasse (WGK)2
TSCA-Inventar-StatusTSCA listed
Zollcode29335990
RTECS-Nr.XP2100000
R-Sätze (R)36-36/37/38
GefahrensymboleXi
Sicherheitshinweise (S)22-24/25-37/39-26
Lagerklasse11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

Thymine is a nitrogenous base component in the nucleic acid of DNA.