6-Brom-1H-purin

Purine, 6-bromo-

HCID 5287830CAS 767-69-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Brc1ncnc2nc[nH]c12
InChIKey: CTGFGRDVWBZYNB-UHFFFAOYSA-N
Summenformel: C5H3BrN4
Durchschnittliche Molmasse: 199,01 g/mol
Monoisotopische Masse: 197,9541082

Namen und Bezeichner

Bevorzugter Name: Purine, 6-bromo-
IUPAC: 6-bromo-7H-purine
Lokaler Name: 6-Brom-1H-purin
Englischer Name: 6-Bromopurine
Summenformel: C5H3BrN4
Molmasse: 199.01

Namen und Synonyme

6-Bromopurine6-BROMO-7H-PURINE767-69-16-bromo-9H-purine6-Bromo-1H-purinePurine, 6-bromo-1H-Purine, 6-bromo-BB-127EEINECS 212-187-8NSC 45150DTXSID20227499RefChem:870374

Weitere Namen anzeigen

6-bromo-purin6-Bromopurine ,98%

1H-Purine, 6-bromo-(9CI)DTXCID70149990212-187-8MFCD000226486-Bromo purine6-Bromo-1H-purine; 6-Bromo-9H-purine; 6-Bromopurine; NSC 451506-Bromopurine, 97%6-Bromopurine, 98%

Datenbank-Bezeichner

CAS: 767-69-1
PubChem CID: 5287830
DTXSID: DTXSID20227499
EC Number: 212-187-8
Nikkaji: J193.144J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 131

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Melting Point>300 °C

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 240.9 · 240.9±50.0 °C(Predicted)
Dichte: 2.28 · 2.28±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 7.39 · 7.39±0.20(Predicted)
Farbe: Pale Beige
InChI: InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey: CTGFGRDVWBZYNB-UHFFFAOYSA-N
SMILES: N1C2C(=NC=NC=2Br)NC=1

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 69 reports by companies from 5 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: 29339900
RTECS-Nr.: UO7513000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung6-Bromopurine is a 6-halogenated purine nucleoside analogue. Studies have shown that 6-halogenopurine inhibits tumour growth when combined with azaserine, which may be related to the blockage of guanine nucleotide biosynthesis. The inhibitory effect of bromopurine occurs between inosine 5‘-phosphate and guanosine 5’-phosphate. 6-Bromopurine also enhances the carcinostatic activity of azaserine. In addition, 6-Bromopurine is also used as an intermediate in the synthesis of Idelalisib.

Verwenden6-Bromopurine was used in the synthesis of 6-halopurine alkynes and corresponding triazole derivatives. 6-Bromopurine was used in the synthesis and chemical characterization of 2,3,4,5-tetrahydro-1,5-benzoxazepines-3-ol.