1-Chloro-7-methoxyisoquinoline

HCID 22250181

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Grundinformationen

CAS: 53533-54-3
Standard-SMILES: COc1ccc2ccnc(Cl)c2c1
InChIKey: SSBMOLGNIQJGPF-UHFFFAOYSA-N
Summenformel: C10H8ClNO
Durchschnittliche Molmasse: 193,63 g/mol
Monoisotopische Masse: 193,0294416

Namen und Bezeichner

Bevorzugter Name: 1-Chloro-7-methoxyisoquinoline
IUPAC: 1-chloro-7-methoxyisoquinoline
Englischer Name: 1-chloro-7-methoxyisoquinoline
Summenformel: C10H8ClNO
Molmasse: 193.63

Namen und Synonyme

1-chloro-7-methoxyisoquinoline53533-54-3Isoquinoline, 1-chloro-7-methoxy-DTXSID30623862RefChem:75434DTXCID60574616827-090-1SSBMOLGNIQJGPF-UHFFFAOYSA-N1-Chloro-7-methoxy-isoquinolineMFCD13189938SCHEMBL1526883SCHEMBL29923293

Weitere Namen anzeigen

1-Chloro-7-methoxy-2-azanaphthalene1-Chloro-7-methoxyisoquinoline 95%AKOS017518530AB69421SY128571CS-0343231EN300-170484F335017

Datenbank-Bezeichner

CAS: 53533-54-3
PubChem CID: 22250181
DTXSID: DTXSID30623862
EC Number: 827-090-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 22,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Siedepunkt: 333 · 333.0±22.0 °C(Predicted)
Dichte: 1.267 · 1.267±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.21 · 2.21±0.33(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 2 reports by companies from 1 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 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2933499090

Chemie und Industrie

Anwendungen

Verwenden1-Chloro-7-methoxyisoquinoline is used to prepare piperazinylpyridine derivatives that are used as 5-HT1A agonists/5-HT3 antagonists for treatment of irritable bowel syndrome.