5,6-Dimethyl-2-thiouracil

HCID 2736249CAS 28456-54-4

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Grundinformationen

Standard-SMILES: Cc1[nH]c(=S)[nH]c(=O)c1C
InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N
Summenformel: C6H8N2OS
Durchschnittliche Molmasse: 156,21 g/mol
Monoisotopische Masse: 156,03573388

Namen und Bezeichner

Bevorzugter Name: 5,6-Dimethyl-2-thiouracil
IUPAC: 5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one
Englischer Name: 5,6-Dimethyl-2-thiouracil
Summenformel: C6H8N2OS
Molmasse: 156.21

Namen und Synonyme

5,6-Dimethyl-2-thiouracil28456-54-4RefChem:528107625-291-75,6-Dimethylthiouracil5,6-dimethyl-2-sulfanylpyrimidin-4-ol5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one2-mercapto-5,6-dimethylpyrimidin-4(3H)-one2-mercapto-5,6-dimethylpyrimidin-4-olMFCD002694354(1H)-Pyrimidinone, 2,3-dihydro-5,6-dimethyl-2-thioxo-4-pyrimidinol, 2-mercapto-5,6-dimethyl-

Weitere Namen anzeigen

DMTU5,6-dimethyl-2-thio-uraci5,6-dimethyl-2-sulfururacil5,6-dimethyl-2-Thiouracil (Standard)

F2135-0898Uracil, 5,6-dimethyl-2-thio-NSC 60687BRN 0118811NSC606875,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine5-24-07-00238 (Beilstein Handbook Reference)orb1692970

Datenbank-Bezeichner

CAS: 28456-54-4
PubChem CID: 2736249
DTXSID: DTXSID00182653
EC Number: 625-291-7
Nikkaji: J96.658D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 73,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 232

Physikochemische Eigenschaften

Schmelzpunkt: 284 · 284-288 °C(lit.)
Dichte: 1.2069 · 1.2069 (rough estimate)
Brechungsindex: 1.649 · 1.6490 (estimate)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: solid
pka: 7.88 · 7.88±0.25(Predicted)
Farbe: White to Pale Yellow
Wasserlöslichkeit: 1.373 g/L · 1.373g/L(25 ºC)
InChI: 1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N
SMILES: CC1=C(C)C(=O)NC(=S)N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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: 2933599590
RTECS-Nr.: YQ9887000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5,6-dimethyl-2-Thiouracil is a heterocyclic building block that has been used in the synthesis of anti-HIV-1 pyrimidinones. It has also been used as an internal standard for the quantification of thyreostats, including 2-thiouracil, in bovine plasma.

Verwenden5,6-Dimethylthiouracil is a heterocyclic building block.