5,6-Dimethyluracil

HCID 96031CAS 26305-13-5

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Grundinformationen

Standard-SMILES: Cc1[nH]c(=O)[nH]c(=O)c1C
InChIKey: PZVLJGKJIMBYNP-UHFFFAOYSA-N
Summenformel: C6H8N2O2
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,0585775

Namen und Bezeichner

Bevorzugter Name: 5,6-Dimethyluracil
IUPAC: 5,6-dimethyl-1H-pyrimidine-2,4-dione
Lokaler Name: 5,6-Dimethyluracil
Englischer Name: 5,6-Dimethyluracil
Summenformel: C6H8N2O2
Molmasse: 140.14

Namen und Synonyme

2,4-Dihydroxy-5,6-dimethylpyrimidine26305-13-55,6-Dimethyluracil5,6-Dimethyl-2,4(1H,3H)-pyrimidinedione6-Methylthymine2,4(1H,3H)-Pyrimidinedione, 5,6-dimethyl-UNII-2SHU0QC17FEINECS 247-601-62SHU0QC17FNSC 1639034,5-DimethyluracilNSC-49017

Weitere Namen anzeigen

5,6-Dimethylpyrimidine-2,4(1H,3H)-dioneNSC 49017Dimethyluracil5,6-dimethyl-uraci5,6-Dimethyluracil >diMethylpyriMidine-2,4-diol5,6-DIMETHYL-2,4-PYRIMIDINEDIOL

NSC-163903DTXSID60180918RefChem:101212DTXCID001034092,4(1H,3H)-PYRIMIDINEDIONE, 5,6-DIMETHYL-(9CI)PZVLJGKJIMBYNP-UHFFFAOYSA-N5,6-dimethylpyrimidine-2,4-diol5,6-dimethyl-1H-pyrimidine-2,4-dione

Datenbank-Bezeichner

CAS: 26305-13-5
PubChem CID: 96031
DTXSID: DTXSID60180918
ChEMBL: CHEMBL1650610
UNII: 2SHU0QC17F
EC Number: 247-601-6
Nikkaji: J96.652E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 58,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 230

Physikochemische Eigenschaften

Schmelzpunkt: 297 · 297-300 °C (dec.)(lit.)
Siedepunkt: 256.63 °C · 256.63°C (rough estimate)
Dichte: 1.16 · 1.160
Brechungsindex: 1.5065 · 1.5065 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Wasserlöslichkeit: almost transparency in hot Water
Aggregatzustand: powder to crystal
pka: 10.01 · 10.01±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey: PZVLJGKJIMBYNP-UHFFFAOYSA-N
SMILES: CC1=C(C)C(=O)NC(=O)N1
CAS Datenbank: 26305 · 26305-13-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 5,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
hs_code: 2933.59.9500
RTECS-Nr.: YQ9750000
Toxizität: mouse,LD50,intraperitoneal,140mg/kg (140mg/kg),BEHAVIORAL: ANTIPSYCHOTIC,Chemical and Pharmaceutical Bulletin. Vol. 6, Pg. 490, 1958.
safety_code: 24/25
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,4-Dihydroxy-5,6-dimethylpyrimidine was used in the synthesis of mono and polyatomic titanium derivatives. It was used as staring reagent in the synthesis of 2-(4-fluorobenzoyl) substituted pyrimidine derivatives.