3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole

HCID 59743595

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Grundinformationen

CAS: 1032452-86-0
Standard-SMILES: Cn1cc(-c2ccnc(Cl)n2)c2ccccc21
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
Summenformel: C13H10ClN3
Durchschnittliche Molmasse: 243,69 g/mol
Monoisotopische Masse: 243,056325

Namen und Bezeichner

Bevorzugter Name: 3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole
IUPAC: 3-(2-chloropyrimidin-4-yl)-1-methylindole
Englischer Name: 3-(2-chloropyriMidin-4-yl)-1-Methylindole
Summenformel: C13H10ClN3
Molmasse: 243.69

Namen und Synonyme

1032452-86-03-(2-chloropyrimidin-4-yl)-1-methyl-1H-indoleRefChem:490949806-155-83-(2-chloropyrimidin-4-yl)-1-methylindoleMFCD263978613-(2-Chloro-4-pyrimidyl)-1-methylindole3-(2-chloropyrimidin-4-yl)-1-methyl-indoleorb3144392SCHEMBL5096322SCHEMBL29419125IIBWXYHPBMUNJP-UHFFFAOYSA-N

Weitere Namen anzeigen

3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indoleEOS-61220elagolix intermediate 11-(2-Chloropyrimidin-4-yl)-1-Methylindole3- (2-chloro-4-pyridine) -1-methyl indole1H-Indole, 3-(2-chloro-4-pyrimidinyl)-1-methyl-3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indole ，98%

CS-B0929TYD-03733AKOS027250595SB15000AC-30107DS-11451SY040537DB-330624

Datenbank-Bezeichner

CAS: 1032452-86-0
PubChem CID: 59743595
EC Number: 806-155-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 30,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 273

Physikochemische Eigenschaften

Schmelzpunkt: 201 °C · 201 °C (decomp)(Solvent: Acetonitrile; Water)
Siedepunkt: 486.3 · 486.3±28.0 °C(Predicted)
Dichte: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.89 · -0.89±0.31(Predicted)
InChI: InChI=1S/C13H10ClN3/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C2C=CN=C(Cl)N=2)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 40 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. 4 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-(2-Chloropyrimidin-4-yl)-1-methylindole is a key intermediate in the synthesis of Osimertinib Mesylate. Osimertinib Mesylate (Trade Name: Tagrisso) is a targeted anticancer drug developed by AstraZeneca. It received marketing approval from the U.S. Food and Drug Administration (FDA) on November 13, 2015, and from the European Medicines Agency (EMA) on February 2, 2016, respectively. Later, it was also approved for marketing by the Pharmaceuticals and Medical Devices Agency (PMDA) of Japan on March 28, 2016. This medication is indicated for the treatment of non-small cell lung cancer (NSCLC) positive for the EGFR-T790M mutation.

Verwenden3-(2-chloropyriMidin-4-yl)-1-Methylindole is an ositinib intermediate that can be used to synthesise targeted therapeutics.