N-Boc-pyrrolidine

HCID 643455CAS 86953-79-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCCC1
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
Summenformel: C9H17NO2
Durchschnittliche Molmasse: 171,24 g/mol
Monoisotopische Masse: 171,12592878

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: N-Boc-pyrrolidine
IUPAC: tert-butyl pyrrolidine-1-carboxylate
Englischer Name: 1-Boc-Pyrrolidine
Summenformel: C9H17NO2
Molmasse: 171.24

Namen und Synonyme

N-Boc-pyrrolidineRefChem:436575N-butyloxycarbonyl-pyrrolidine1-Boc-Pyrrolidine86953-79-9tert-butyl pyrrolidine-1-carboxylatepyrrolidine-1-carboxylic acid tert-butyl estertert-Butyl 1-pyrrolidinecarboxylateMFCD00216581Boc-pyrrolidinen-tert-butoxycarbonylpyrrolidine1-tert-Butoxycarbonylpyrrolidine

Weitere Namen anzeigen

N-BocNT 0186N-1-BOC-PyrrolidoneN-T-BOC-PYRROLIDINEN-T-Boc-PyrrolidoneN-Boc-pyrrolidine 97%1-Boc-pyrrolidine,96%

tert-butylpyrrolidine-1-carboxylateN-(tert-butoxycarbonyl) pyrrolidineAC-26602SY0191951-pyrrolidinecarboxylic acid tert-butyl esterB39711-pyrrolidinecarboxylic acid, 1,1-dimethylethyl estertert-Butyl pyrrolidine-1-carboxylate;N-tert-Butoxycarbonylpyrrolidine

Datenbank-Bezeichner

CAS: 86953-79-9
PubChem CID: 643455
DTXSID: DTXSID60349184
EC Number: 617-940-8、919-416-7
Nikkaji: J525.539B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Siedepunkt: 80 °C/0.2 · 80 °C/0.2 mmHg (lit.)
Dichte: 0.977 g/mL · 0.977 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.449(lit.)
Flammpunkt: 187 °F · 187 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Oil
pka: -1.28 · -1.28±0.20(Predicted)
Farbe: Clear Colorless
BRN: 4664750 · 4664750
InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1
CAS Datenbank: 86953 · 86953-79-9(CAS DataBase Reference)

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 41 reports by companies from 4 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
ridadr: NA 1993 / PGIII
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Boc-pyrrolidine is a boc-protected cyclic amine used as a building block in the preparation of diastereomers by usually undergoing α'-lithiations and electrophilic substitution reactions.