6-Brom-1H-purin
Purine, 6-bromo-
Grundinformationen
- CAS
767-69-1- 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 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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.
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