Grundinformationen
- Standard-SMILES
O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1- InChIKey
JXGVXCZADZNAMJ-NSHDSACASA-N- Summenformel
- C13H15NO4
- Durchschnittliche Molmasse
- 249,26 g/mol
- Monoisotopische Masse
- 249,10010796
Überblick
an inhibitor of prolidase
Namen und Bezeichner
- Bevorzugter Name
- Benzyloxycarbonyl-L-proline
- IUPAC
- (2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
- Lokaler Name
- N-Benzyloxycarbonyl-L-prolin
- Englischer Name
- N-Benzyloxycarbonyl-L-proline
- Summenformel
- C13H15NO4
- Molmasse
- 249.26
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1148-11-4- PubChem CID
- 101987
- DTXSID
DTXSID40150856- ChEMBL
CHEMBL3276375- UNII
- H2BS8M5FPP
- EC Number
- 214-557-4
- Nikkaji
- J25.953E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 312
Physikochemische Eigenschaften
- Schmelzpunkt
- 75 · 75-77 °C
- Siedepunkt
- 392.36 °C · 392.36°C (rough estimate)
- Dichte
- 1.1952 · 1.1952 (rough estimate)
- Brechungsindex
- -40 ° · -40 ° (C=2, EtOH)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Solubility in methanol, almost transparency.
- Aggregatzustand
- Crystalline Powder or Crystals
- pka
- 3.99 · 3.99±0.20(Predicted)
- Farbe
- White to off-white
- BRN
- 88579 · 88579
- Major Application
- peptide synthesis
- 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-/m0/s1
- InChIKey
- JXGVXCZADZNAMJ-NSHDSACASA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C(O)=O
- CAS Datenbank
- 1148 · 1148-11-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 37.5% (3 of 8) of reports.
Danger
H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339900
- RTECS-Nr.
- UY0745000
- risk_code
- 62-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenN-(Benzyloxycarbonyl)-L-proline is a potent in vitro and in vivo inhibitor of prolidase; a specific peptidase that cleaves dipeptides with a C-terminal prolyl and hydroxylprolyl residue. It is also used in the synthesis of N-(L-Prolyl)-β-alanine which is a derivative of the naturally occurring beta amino acid β-Alanine.
Darstellung
synthetischeCaution! All procedures must be carried out in an efficient fume cupboard, wearing latex gloves and chemical-proof safety goggles. ι-Proline (10.0 g, 8.7 mmol) was dissolved in 2 m sodium hydroxide solution (40 mL), and the solution was cooled to ice-water temperature. Z-Cl (20.5 g, 12 mmol) was added portionwise, with vigorous stirring or occasional shaking, over a period of 30 min at 0–5 °C to the solution of l-proline. The ice bath was then removed and stirring or occasional shaking was continued for 30 min while the reaction mixture warmed to room temperature. The mixture was then acidified to Congo red by the gradual addition of concentrated hydrochloric acid, and the oil was extracted into ethyl acetate. The extract was dried over magnesium sulfate, the mixture was filtered, and the filtrate was concentrated in vacuo. The residue was extracted/triturated with warm tetrachloromethane. The washings were decanted and the residue was further purified by recrystallization from ethyl acetate/petroleum ether.
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