3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine

HCID 178478394CAS 90914-41-3

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Grundinformationen

Standard-SMILES: Clc1ncnc2[nH]nc(Br)c12
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
Summenformel: C5H2BrClN4
Durchschnittliche Molmasse: 233,45 g/mol
Monoisotopische Masse: 231,91514

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine
Englischer Name: 3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE
Summenformel: C5H2BrClN4
Molmasse: 233.45

Namen und Synonyme

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidineDTXSID403211053-Bromo-4-chloro-1H-pyrazolo(3,4-d)pyrimidineRefChem:498602DTXCID60272226692-620-990914-41-33-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidineMFCD082761651H-PYRAZOLO[3,4-D]PYRIMIDINE, 3-BROMO-4-CHLORO-NSC370382SCHEMBL473315

Weitere Namen anzeigen

3-broMo-4-chloropyrazolopyriMidine3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE ISO 9001：2015 REACH

SCHEMBL6431494MDFHFCAMBZNSLV-UHFFFAOYSA-NAC-954SC1531AKOS015851123CS-W003500MF-0733NSC-370382

Datenbank-Bezeichner

CAS: 90914-41-3
PubChem CID: 340228

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Siedepunkt: 270.3 · 270.3±50.0 °C(Predicted)
Dichte: 2.41 · 2.41±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 8.36 · 8.36±0.20(Predicted)
InChI: InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C(Br)=NNC2=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 (33.3%)；Acute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)