methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride

HCID 19828495CAS 127168-93-8

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc2c(c1)CNC2.Cl
InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N
Summenformel: C10H12ClNO2
Durchschnittliche Molmasse: 213,66 g/mol
Monoisotopische Masse: 213,0556563

Namen und Bezeichner

Bevorzugter Name: methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride
IUPAC: methyl 2,3-dihydro-1H-isoindole-5-carboxylate;hydrochloride
Englischer Name: METHYL ISOINDOLINE-5-CARBOXYLATE HYDROCHLORIDE
Summenformel: C10H12ClNO2
Molmasse: 0

Namen und Synonyme

methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride1H-Isoindole-5-carboxylic acid, 2,3-dihydro-, methyl ester, hydrochloride (1:1)RefChem:812919817-408-7127168-93-8METHYL ISOINDOLINE-5-CARBOXYLATE HYDROCHLORIDEMETHYL ISOINDOLINE-5-CARBOXYLATE HCLMFCD10699381methyl isoindoline-5-carboxylate;hydrochloridemethyl 2,3-dihydro-1H-isoindole-5-carboxylate;hydrochloride2,3-Dihydro-1H-isoindole-5-carboxylic acid methyl ester hydrochlorideMethylisoindoline-5-carboxylatehydrochloride

Weitere Namen anzeigen

hydrochloride - [M82162]5-(Methoxycarbonyl)isoindoline hydrochlorideMethyl 5-isoindolinecarboxylate hydrochloride (1:1)2-((benzyloxy)carbonyl)isoindoline-5-carboxylic acid2,3-Dihydro-1H-isoindole-5-carboxylic acid methyl ester monohydrochloride

SCHEMBL1263024SCHEMBL30278515DTXSID70600394UCJNRYHJEDJKAI-UHFFFAOYSA-NSC4430AKOS015920379MB087865-methoxycarbonylisoindoline hydrochloride

Datenbank-Bezeichner

CAS: 127168-93-8
PubChem CID: 19828495
DTXSID: DTXSID70600394
EC Number: 817-408-7

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H11NO2.ClH/c1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h2-4,11H,5-6H2,1H3;1H
InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N
SMILES: C1(C(=O)OC)C=C2CNCC2=CC=1.Cl
CAS Datenbank: 127168 · 127168-93-8

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 2 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

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

Chemie und Industrie

Anwendungen

VerwendenMethyl isoindoline-5-carboxylate Hydrochloride (CAS# 127168-93-8) is used as a reagent in the preparation method of azabicyclooctane derivatives, used as FXR inhibitors.