3-Bromo-5-chloropyrazolo(1,5-a)pyrimidine

HCID 45480507

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Grundinformationen

CAS: 960613-96-1
Standard-SMILES: Clc1ccn2ncc(Br)c2n1
InChIKey: IYSBSUPWYUVHKG-UHFFFAOYSA-N
Summenformel: C6H3BrClN3
Durchschnittliche Molmasse: 232,46 g/mol
Monoisotopische Masse: 230,91988688

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-5-chloropyrazolo(1,5-a)pyrimidine
IUPAC: 3-bromo-5-chloropyrazolo[1,5-a]pyrimidine
Englischer Name: 3-BROMO-5-CHLOROPYRAZOLO[1,5-A]PYRIMIDINE
Summenformel: C6H3BrClN3
Molmasse: 232.47

Namen und Synonyme

3-bromo-5-chloropyrazolo[1,5-a]pyrimidine960613-96-1DTXSID606704203-Bromo-5-chloropyrazolo(1,5-a)pyrimidineRefChem:277549DTXCID10621169863-313-93-bromo-5-chloro-pyrazolo[1,5-a]pyrimidineMFCD11520857SCHEMBL139817AKOS005073901CS-W019638

Weitere Namen anzeigen

Pyrazolo[1,5-a]pyrimidine, 3-bromo-5-chloro-3-BROMO-5-CHLOROPYRAZOLO[1,5-A]PYRIMIDINE ISO 9001：2015 REACH

SB11049SY097768EN300-268699BCP27755AM20120389FT-0681736SCHEMBL15718904SBB097980

Datenbank-Bezeichner

CAS: 960613-96-1
PubChem CID: 45480507
DTXSID: DTXSID60670420
EC Number: 863-313-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 30,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Dichte: 2.03 · 2.03±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -2.51 · -2.51±0.40(Predicted)
InChI: InChI=1S/C6H3BrClN3/c7-4-3-9-11-2-1-5(8)10-6(4)11/h1-3H
InChIKey: IYSBSUPWYUVHKG-UHFFFAOYSA-N
SMILES: C12=C(Br)C=NN1C=CC(Cl)=N2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933599590
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Bromo-5-chloropyrazolo[1,5-a]pyrimidine is a versatile heterocyclic structural unit used in pharmaceuticals and agrochemicals. It is a key intermediate in the synthesis of kinase inhibitors, antiviral agents, and crop protection active substances. Its bromine and chlorine substituents can be further selectively functionalized.

Verwenden3-Bromo-5-chloropyrazolo[1,5-A]pyrimidine shows much similarity to 4H-Pyrazolo[1,5-a]pyrimidin-7-one which is a moiety present in a variety of chemical anti-inflammatory and antischistosomal drugs.