1,3-Dimethyluracil

HCID 70122CAS 874-14-6

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Grundinformationen

Standard-SMILES: Cn1ccc(=O)n(C)c1=O
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
Summenformel: C6H8N2O2
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,0585775

Überblick

1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It is functionally related to a uracil.

Namen und Bezeichner

Bevorzugter Name: 1,3-Dimethyluracil
IUPAC: 1,3-dimethylpyrimidine-2,4-dione
Lokaler Name: 1,3-Dimethyluracil
Englischer Name: 1,3-Dimethyluracil
Summenformel: C6H8N2O2
Molmasse: 140.14

Namen und Synonyme

1,3-Dimethyluracil874-14-6N1,N3-DimethyluracilN,N'-Dimethyluracil1,3-dimethylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-Uracil, 1,3-dimethyl-1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneCHEBI:74763BN3V9WZ8FNNSC-401858DTXSID0061244

Weitere Namen anzeigen

1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONEAKOS BBS-00004678TIMTEC-BB SBB0041641,3-Dimethyluracil >

RefChem:72747DTXCID7048584212-856-41,3-dimethylpyrimidine-2,4(1H,3H)-dioneMFCD000380652,4-Dihydroxy-1,3-dimethylpyrimidine1,3-Dimethyl-2,4(1H,3H)-pyrimidinedioneCHEMBL11470

Datenbank-Bezeichner

CAS: 874-14-6
PubChem CID: 70122
DTXSID: DTXSID0061244
ChEMBL: CHEMBL11470
ChEBI: CHEBI:74763
UNII: BN3V9WZ8FN
EC Number: 212-856-4
Nikkaji: J146.298I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 40,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 210

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesFusion temperature

LogP · 2 Einträge

-0.54

Melting Point120 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 119 · 119-122 °C (lit.)
Siedepunkt: 256.63 °C · 256.63°C (rough estimate)
Dichte: 1.285 · 1.2850 (rough estimate)
Brechungsindex: 1.501 · 1.5010 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: -2.04 · -2.04±0.20(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: almost transparency
BRN: 124074 · 124074
InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1C
CAS Datenbank: 874 · 874-14-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6)
EPA chemische Informationen: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36-36/37/38
hazard_code: Xi
safety_code: 22-24/25-39-26-36/37
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-: INACTIVE

Anwendungen

Verwenden1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.