4,5-Diaminopyrimidin

4,5-Diaminopyrimidine

HCID 83703CAS 13754-19-3

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Grundinformationen

Standard-SMILES: Nc1cncnc1N
InChIKey: PPAULTVPKLVLII-UHFFFAOYSA-N
Summenformel: C4H6N4
Durchschnittliche Molmasse: 110,12 g/mol
Monoisotopische Masse: 110,05924619

Namen und Bezeichner

Bevorzugter Name: 4,5-Diaminopyrimidine
IUPAC: pyrimidine-4,5-diamine
Lokaler Name: 4,5-Diaminopyrimidin
Englischer Name: 4,5-Diaminopyrimidine
Summenformel: C4H6N4
Molmasse: 110.12

Namen und Synonyme

4,5-Diaminopyrimidine13754-19-34,5-PyrimidinediaminePyrimidine, 4,5-diamino-IL00Z9WFM8UNII-IL00Z9WFM8NSC 143485,6-diaminopyrimidineEINECS 237-339-0NSC-14348AI3-52093DTXSID40160233

Weitere Namen anzeigen

EOS-61203TIMTEC-BB SBB0043354,5-DIAMIOPYRIMIDINEpyriMidin-4,5-diaMine4,5-Diaminopyrimidiine4,5-Diaminopyrimidine>4,5-DIAMINOPYRIMIDINE 98%

4,5-Pyrimidinediamine (9CI)RefChem:96432DTXCID1082724Pyrimidine, 4,5-diamino-(8CI)237-339-0PPAULTVPKLVLII-UHFFFAOYSA-NPyrimidine-4,5-diamineMFCD00006113

Datenbank-Bezeichner

CAS: 13754-19-3
PubChem CID: 83703
DTXSID: DTXSID40160233
UNII: IL00Z9WFM8
EC Number: 237-339-0
Nikkaji: J81.681G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 74,4

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-206 °C(lit.)
Siedepunkt: 229 °C32 · 229 °C32 mm Hg(lit.)
Dichte: 1.2105 · 1.2105 (rough estimate)
Brechungsindex: 1.738 · 1.7380 (estimate)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Aggregatzustand: Liquid
pka: 6.06 · 6.06±0.10(Predicted)
Farbe: Clear colorless
BRN: 112646 · 112646
InChI: InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
InChIKey: PPAULTVPKLVLII-UHFFFAOYSA-N
SMILES: C1=NC=C(N)C(N)=N1
CAS Datenbank: 13754 · 13754-19-3(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4,5-Pyrimidinediamine(13754-19-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29335995
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4,5-Diaminopyrimidine is an intermediate in the synthesis of Nisin, a compound that was first introduced as a good preservative and was later on discovered to have antibacterial activity against gram positive bacteria. 4,5-Diaminopyrimidine is also used as a reagent to synthesize uracil-based 2-aminoanilide derivatives, compounds that act as histone deacetylase inhibitors.