1-Benzyl-(R)-hydrogenpyrrolidin-1,2-dicarboxylat

1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate

HCID 111208CAS 6404-31-5

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Grundinformationen

Standard-SMILES: O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: JXGVXCZADZNAMJ-LLVKDONJSA-N
Summenformel: C13H15NO4
Durchschnittliche Molmasse: 249,26 g/mol
Monoisotopische Masse: 249,10010796

Namen und Bezeichner

Bevorzugter Name: 1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
IUPAC: (2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
Lokaler Name: 1-Benzyl-(R)-hydrogenpyrrolidin-1,2-dicarboxylat
Englischer Name: N-Benzyloxycarbonyl-D-proline
Summenformel: C13H15NO4
Molmasse: 249.26

Namen und Synonyme

6404-31-5N-(Benzyloxycarbonyl)-D-proline1-Benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylateDTXSID60214085EINECS 229-021-5RefChem:429703DTXCID60136576229-021-5Z-D-Pro-OHN-Benzyloxycarbonyl-D-prolineZ-D-PROLINE(R)-N-BENZYLOXYCARBONYLPROLINE

Weitere Namen anzeigen

(R)-1-(benzyloxycarbonyl)pyrrolidine-2-carboxylic acidD-Z-PROZ-D-ProCbz-D-ProZ-D-Pro-0HPROLINA-Z-DCBZ-D-PRO-OH

N-Carbobenzoxy-D-prolineN-Cbz-D-proline(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid1-[(benzyloxy)carbonyl]-d-prolineMFCD00063228(2R)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid((Benzyloxy)carbonyl)-D-prolineCBZ-D-PROLINE

Datenbank-Bezeichner

CAS: 6404-31-5
PubChem CID: 111208
DTXSID: DTXSID60214085
ChEMBL: CHEMBL5306625
UNII: HC73QAB2ZF
EC Number: 229-021-5
Nikkaji: J207.010C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 18
Formalladung: 0
Komplexität: 312

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-78 °C(lit.)
Siedepunkt: 432.3 · 432.3±45.0 °C(Predicted)
Dichte: 1.309 · 1.309±0.06 g/cm3(Predicted)
Brechungsindex: 40 ° · 40 ° (C=2, EtOH)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder or Powder
pka: 3.99 · 3.99±0.20(Predicted)
Farbe: White
BRN: 485188 · 485188
InChI: InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1
InChIKey: JXGVXCZADZNAMJ-LLVKDONJSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC[C@@H]1C(O)=O
CAS Datenbank: 6404 · 6404-31-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.