5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

HCID 5380710CAS 22276-95-5

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Grundinformationen

Standard-SMILES: Clc1ncnc2[nH]cc(Br)c12
InChIKey: OXLMTRZWMHIZBY-UHFFFAOYSA-N
Summenformel: C6H3BrClN3
Durchschnittliche Molmasse: 232,46 g/mol
Monoisotopische Masse: 230,91989

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Englischer Name: 5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Summenformel: C6H3BrClN3
Molmasse: 232.47

Namen und Synonyme

5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidineDTXSID504189395-bromo-4-chloro-7H-pyrrolo(2,3-d)pyrimidineRefChem:533674DTXCID60369786622-419-322276-95-57-Bromo-6-chloro-7-deazapurineMFCD097020294-CHLORO-5-BROMO-7H-PYRROLO[2,3-D]PYRIMIDINE5-Bromo-4-chloropyrrolo[2,3-d]pyrimidine7H-PYRROLO[2,3-D]PYRIMIDINE, 5-BROMO-4-CHLORO-

Weitere Namen anzeigen

5-Bromo-4-chloro-7H-pyrro...5-broMo-4-chloro-7H-pyrrolo[25-bromo-4-chloro-7h-pyrrole [2,3-d] pyrimidine5-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine ,98%JR-13964, 5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine, 95%

NSC1038015-bromo-4-chloro-1H-pyrrolo[2,3-d]pyrimidineSCHEMBL154600SCHEMBL868647CHEMBL6190721OXLMTRZWMHIZBY-UHFFFAOYSA-NCL3111AKOS015851122

Datenbank-Bezeichner

CAS: 22276-95-5
PubChem CID: 5380710
DTXSID: DTXSID50418939
ChEMBL: CHEMBL6190721
EC Number: 622-419-3
Nikkaji: J1.064.937D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-225℃
Siedepunkt: 221 · 221.0±50.0 °C(Predicted)
Dichte: 2.15 · 2.15±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 9.43 · 9.43±0.20(Predicted)
Farbe: Yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
InChIKey: OXLMTRZWMHIZBY-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C(Br)=CNC2=N1
CAS Datenbank: 22276 · 22276-95-5

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 42 reports by companies.；There are 3 notifications provided by 41 of 42 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.2%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2933599590
risk_code: 22
hazard_code: Xn
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral