4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine

HCID 222247CAS 98141-42-5

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Grundinformationen

Standard-SMILES: Cn1ncc2c(Cl)nc(Cl)nc21
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
Summenformel: C6H4Cl2N4
Durchschnittliche Molmasse: 203,03 g/mol
Monoisotopische Masse: 201,9813015

Namen und Bezeichner

Bevorzugter Name: 4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
IUPAC: 4,6-dichloro-1-methylpyrazolo[5,4-d]pyrimidine
Englischer Name: 4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
Summenformel: C6H4Cl2N4
Molmasse: 203.03

Namen und Synonyme

4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine98141-42-5DTXSID702785174,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:285765DTXCID20229675689-847-04,6-dichloro-1-methylpyrazolo[3,4-d]pyrimidineMFCD097502131H-PYRAZOLO[3,4-D]PYRIMIDINE, 4,6-DICHLORO-1-METHYL-NSC7866SCHEMBL55774

Weitere Namen anzeigen

4,6-Dichloro-1-Methyl-1H-...4,6-Dichloro-1-methyl-pyrazolo3,4-dpyrimidine4,6-Dichloro-1-methyl-pyrazolo[3,4-d]pyrimidine 95%

4,6-dichloro-1-methyl-pyrazolo[3,4-d]pyrimidineTYMWHTJGWKSXRY-UHFFFAOYSA-NNSC-7866AKOS015830629PB23666PS-4744BL001027BP-11258

Datenbank-Bezeichner

CAS: 98141-42-5
PubChem CID: 222247
DTXSID: DTXSID70278517
EC Number: 689-847-0
Nikkaji: J341.002A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 43,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Siedepunkt: 284 ℃ · 284℃
Dichte: 1.76 · 1.76
Flammpunkt: 125 ℃ · 125℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.19 · -0.19±0.10(Predicted)
InChI: InChI=1S/C6H4Cl2N4/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2C=NN(C)C2=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 (50%)；Acute Tox. 4 (25%)；Acute Tox. 3 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 3 (25%)；STOT SE 3 (75%)