tert-Butyl indoline-1-carboxylate

HCID 3663954

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Grundinformationen

CAS: 143262-10-6
Standard-SMILES: CC(C)(C)OC(=O)N1CCc2ccccc21
InChIKey: GWAXLDLPPZPQLO-UHFFFAOYSA-N
Summenformel: C13H17NO2
Durchschnittliche Molmasse: 219,28 g/mol
Monoisotopische Masse: 219,12592878

Namen und Bezeichner

Bevorzugter Name: tert-Butyl indoline-1-carboxylate
IUPAC: tert-butyl 2,3-dihydroindole-1-carboxylate
Englischer Name: 1-BOC-INDOLINE
Summenformel: C13H17NO2
Molmasse: 219.28

Namen und Synonyme

tert-Butyl indoline-1-carboxylate143262-10-6DTXSID30394808RefChem:894668DTXCID80345668623-971-81-BOC-INDOLINEMFCD01318399Tert-butyl 2,3-dihydroindole-1-carboxylate1H-Indole-1-carboxylic acid, 2,3-dihydro-, 1,1-dimethylethyl estertert-butyl 2,3-dihydro-1H-indole-1-carboxylatetert-butyl 1-indolinecarboxylate

Weitere Namen anzeigen

BUTTPARK 52\06-711-(tert-Butoxycarbonyl)indolineN-(tert-Butoxycarbonyl)-2,3-dihydroindole2,3-dihydroindole-1-carboxylic acid tert-butyl ester

2,3-dihydro-1H-indole-1-carboxylic acid tert-butyl estertert-butyl indolinecarboxylate1H-Indole-1-ctert-Butyl?3-oxopyrrolidine-1-carboxylate1-t-butyloxycarbonylindolineA838402N-(t-butoxycarbonyl)indolineSCHEMBL552069

Datenbank-Bezeichner

CAS: 143262-10-6
PubChem CID: 3663954
DTXSID: DTXSID30394808
EC Number: 623-971-8
Nikkaji: J914.702K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 270

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-50 °C(lit.)
Siedepunkt: 83 · 83-84 °C0.1 mm Hg(lit.)
Dichte: 1.114 · 1.114±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
pka: 0.84 · 0.84±0.20(Predicted)
BRN: 5336249 · 5336249
InChI: 1S/C13H17NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKey: GWAXLDLPPZPQLO-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCc2ccccc12
CAS Datenbank: 143262 · 143262-10-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant in preparation of aryl alkyl amines via alkylation reactions catalyzed by Pd 1 Reactant in preparation of allyl- and arylindolines 2 Reactant in modular indole synthesis of the highly strained CDEF parent tetracycle of nodulisporic acids A and B 3 Reactant in asymmetric synthesis of β-amino esters via rhodium prolinate complex-catalyzed α-C-H activation / carbenoid insertion reactions 4 Reactant in preparation of substituted indolines and tetrahydroquinolines via cycloaddition approach.