1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

HCID 10868485

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Grundinformationen

CAS: 108963-96-8
Standard-SMILES: COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIKey: FNTAOUUEQHKLIU-ZETCQYMHSA-N
Summenformel: C11H17NO5
Durchschnittliche Molmasse: 243,26 g/mol
Monoisotopische Masse: 243,11067264

Namen und Bezeichner

Bevorzugter Name: 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
IUPAC: 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
Englischer Name: Boc-L-Pyroglutamic acid methyl ester
Summenformel: C11H17NO5
Molmasse: 243.26

Namen und Synonyme

1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate1-(1,1-dimethylethyl) 2-methyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylateRefChem:435108600-890-6108963-96-8Boc-L-pyroglutamic acid methyl esterMethyl Boc-L-Pyroglutamate1-TERT-BUTYL 2-METHYL (2S)-5-OXOPYRROLIDINE-1,2-DICARBOXYLATEMFCD06809720(S)-1-tert-butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylateSCHEMBL540990Methyl (2S)-1-(tert-butoxycarbonyl)pyroglutamate

Weitere Namen anzeigen

BOC-PYR-OMEBoc-L-Pyroglutanic acid methyl ester(S)-N-BOC-5-METHOXYCARBONYL-2-PYRROLIDINONEutamateBoc-pGlu-OMeBOC-L-Pyr.OmeBoc-Pyr-OMe 99%

1-(tert-butyl) 2-methyl (S)-5-oxopyrrolidine-1,2-dicarboxylateEN300-209244N-(tert-Butoxycarbonyl)-L-pyroglutamic Acid Methyl EsterMethyl L-N-Boc-Pyroglutamate(2S)-5-Oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester(S)-5-oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester(S)-1-tert-butyl 2Boc-Pyr-OMe, 97%

Datenbank-Bezeichner

CAS: 108963-96-8
PubChem CID: 10868485
DTXSID: DTXSID10446511
EC Number: 600-890-6
Nikkaji: J978.683J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 72,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-72 °C 69-74 °C
Siedepunkt: 361.6 · 361.6±35.0 °C(Predicted)
Dichte: 1.209 · 1.209±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in dichloromethane.
pka: -4.28 · -4.28±0.40(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKey: FNTAOUUEQHKLIU-ZETCQYMHSA-N
SMILES: N1(C(OC(C)(C)C)=O)C(=O)CC[C@H]1C(OC)=O
CAS Datenbank: 108963 · 108963-96-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Cease Manufacture Update: 30-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22552

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 29337900
risk_code: 36-43-50
hazard_code: Xn,N
safety_code: 26-36/37-61
hazard_class: 9
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen

VerwendenMethyl (S)-1-Boc-5-oxopyrrolidine-2-carboxylate in medicine, pharmacy, cosmetics, and industrial, artificial flavoring and fragrance agents