(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine

HCID 1514396

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Grundinformationen

CAS: 122536-76-9
Standard-SMILES: CC(C)(C)OC(=O)N[C@H]1CCNC1
InChIKey: DQQJBEAXSOOCPG-ZETCQYMHSA-N
Summenformel: C9H18N2O2
Durchschnittliche Molmasse: 186,25 g/mol
Monoisotopische Masse: 186,13682782

Namen und Bezeichner

Bevorzugter Name: (3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine
IUPAC: tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
Englischer Name: (S)-3-(Boc-amino)pyrrolidine
Summenformel: C9H18N2O2
Molmasse: 186.25

Namen und Synonyme

(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidineRefChem:401164628-488-6122536-76-9(S)-3-(Boc-amino)pyrrolidinetert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate(s)-tert-butyl pyrrolidin-3-ylcarbamate(s)-(-)-3-(boc-amino)pyrrolidine(S)-3-Boc-aminopyrrolidinetert-butyl (S)-pyrrolidin-3-ylcarbamateMFCD00143194(S)-(+)-3-(Boc-amino)pyrrolidine

Weitere Namen anzeigen

3(S)-(tert-butoxycarbonylamino)pyrrolidineEOS-61908(S)-3-tert-butylamineBOC-(3S)-(-)-(3)APYROLIDI(S)-3-(Boc-amino)pyrrolid...(S)-3-(TBOC-AMINO)PYRROLIDINE(S)-3-N-BOC-AMINO PYRROLIDINES-3-BOC-AMINO PYRROLIDINE-HCl

CARBAMIC ACID, (3S)-3-PYRROLIDINYL-, 1,1-DIMETHYLETHYL ESTERtert-butyl (3S)-pyrrolidin-3-ylcarbamatetert-Butyl 3-pyrrolidinylcarbamate(s)-3-tert-butoxycarbonylaminopyrrolidine3-(s)-tert-butoxycarbonylaminopyrrolidineHY-79691(S)-3-(tert.-butyloxycarbonylamino)pyrrolidine(S)-3-(Boc-amino)pyrrolidine, >=98.0% (TLC)

Datenbank-Bezeichner

CAS: 122536-76-9
PubChem CID: 1514396
DTXSID: DTXSID90363878
ChEMBL: CHEMBL4542528
EC Number: 628-488-6
Nikkaji: J254.875E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 187

Physikochemische Eigenschaften

Schmelzpunkt: 50 °C · 50 °C
Siedepunkt: 112 °C/0.25mm · 112°C/0.25mm
Dichte: 1.04 · 1.04±0.1 g/cm3(Predicted)
Brechungsindex: -20 ° · -20 ° (C=1, EtOH)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 12.37 · 12.37±0.20(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
Wasserlöslichkeit: Soluble in water.
BRN: 5377813 · 5377813
InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKey: DQQJBEAXSOOCPG-ZETCQYMHSA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H]1CCNC1
CAS Datenbank: 122536 · 122536-76-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (10%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (10%)

Sicherheitsdaten

F: 10-23
wgk: 3
ridadr: 3259
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-3-(Boc-amino)pyrrolidine can be used as a building block to prepare: 2,4,6-trisubstitued pyrido[3,4-d]pyrimidine derivatives as potent inhibitors against EGFR tyrosine kinase. Aminopyrrolidine scaffolds for asymmetric MoritaBaylis-Hillman reaction. N-benzyl-3-sulfonamidopyrrolidines as potent bacterial cell division inhibitors.