tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate

HCID 5148195CAS 73286-70-1

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CC=CC1
InChIKey: YEBDZDMYLQHGGZ-UHFFFAOYSA-N
Summenformel: C9H15NO2
Durchschnittliche Molmasse: 169,22 g/mol
Monoisotopische Masse: 169,11027872

Überblick

N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2,5-dihydropyrrole-1-carboxylate
Englischer Name: N-Boc-pyrroline
Summenformel: C9H15NO2
Molmasse: 169.22

Namen und Synonyme

73286-70-1tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylateDTXSID60408785RefChem:892189DTXCID10359637615-949-1Tert-butyl 2,5-dihydropyrrole-1-carboxylateN-Boc-3-Pyrroline1-Boc-2,5-dihydro-1H-pyrroleN-Boc-2,5-dihydro-1H-pyrroleMFCD01863512N-Boc-2,5-dihydropyrrole

Weitere Namen anzeigen

VOSA-009N-BOC-PYRROLINEBoc-3-pyrrolineCompound Fr138701-Boc-3-pyrrolineN-Boc-pyrroline-2N-BOC-3-Pyrroline,96%

1H-PYRROLE-1-CARBOXYLIC ACID, 2,5-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER2,5-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester1-t-butoxycarbonyl-3-pyrrolineCS-D0811N-(tert-Butoxycarbonyl)-3-pyrrolineF0001-18541,1-dimethylethyl 2,5-dihydro-1H-pyrrole-1-carboxylatetert-butyl 2H-pyrrole-1(5H)-carboxylate

Datenbank-Bezeichner

CAS: 73286-70-1
PubChem CID: 5148195
DTXSID: DTXSID60408785
ChEBI: CHEBI:194984
EC Number: 615-949-1
Nikkaji: J1.080.525B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 40 to · 40.0 to 44.0 °C
Siedepunkt: 208 °C · 208 °C(lit.)
Dichte: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.458(lit.)
Flammpunkt: 178 °F · 178 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Low Melting Solid or Liquid
pka: -1.46 · -1.46±0.20(Predicted)
Farbe: White to yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKey: YEBDZDMYLQHGGZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC=CC1
CAS Datenbank: 73286 · 73286-70-1(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 48 reports by companies from 6 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
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenUsed in a synthesis of -aryl-GABA analogues by Heck arylation with arenediazonium salts, as well as synthesize aryl pyrrolizidines. N-Boc-pyrroline has also been utilized in the synthesis of various antibacterial compounds. It has also been used in the preparation of regioisomeric 3-hydroxyisoxazolinyl prolines which are medicinally active.