1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

HCID 268472CAS 15761-39-4

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)O
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
Summenformel: C10H17NO4
Durchschnittliche Molmasse: 215,25 g/mol

Namen und Bezeichner

Bevorzugter Name: 1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Englischer Name: Boc-DL-Pro-OH
Summenformel: C10H17NO4
Molmasse: 215.25

Namen und Synonyme

59433-50-01-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid1-((tert-butoxy)carbonyl)pyrrolidine-2-carboxylic acidRefChem:419121854-296-9Boc-DL-Pro-OH1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acidN-Boc-DL-proline1-(tert-Butoxycarbonyl)prolineBOC-DL-ProlineMFCD005209151-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Weitere Namen anzeigen

NSC 108689AKOS 91525Boc-DL-ProN-Boc-DL-proline,98%REF DUPL: Boc-DL-Pro-OHBOC-DL-PRO-OH USP/EP/BP

Pyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl EsterSCHEMBL67045HMS3343H1191716-96-0AB01652BS-4221N-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-CARBOXYLIC ACIDM03315

Datenbank-Bezeichner

CAS: 15761-39-4、37784-17-1、59433-50-0、91716-96-0
PubChem CID: 268472
ChEMBL: CHEMBL1702785
EC Number: 854-296-9
Nikkaji: J2.540.441F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 269

Physikochemische Eigenschaften

Schmelzpunkt: 133 · 133-135°C
Siedepunkt: 337.2 · 337.2±35.0 °C(Predicted)
Dichte: 1.201 · 1.201±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.01 · 4.01±0.20(Predicted)
InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1C(O)=O
CAS Datenbank: 59433 · 59433-50-0(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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.