(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid

HCID 22977458CAS 203866-15-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChIKey: WTMZYKCXBXPVPT-LURJTMIESA-N
Summenformel: C10H15F2NO4
Durchschnittliche Molmasse: 251,23 g/mol
Monoisotopische Masse: 251,0969144

Namen und Bezeichner

Bevorzugter Name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
IUPAC: (2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Englischer Name: N-BOC-4,4-difluoro-L-proline
Summenformel: C10H15F2NO4
Molmasse: 251.23

Namen und Synonyme

(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid(2S)-1-((tert-butoxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acidRefChem:3977571-(1,1-Dimethylethyl) (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate633-844-9203866-15-3N-BOC-4,4-DIFLUORO-L-PROLINE(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acidMFCD030949171,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (2S)-SCHEMBL1859921-(TERT-BUTOXYCARBONYL)-4,4-DIFLUORO-L-PROLINE

Weitere Namen anzeigen

(S)-1-Boc-4,4-difluoropyrrolidine-2-carboxylic acidEOS-60318)-4,4-difLBOC-L-PRO(4,4-DIFLUORO)Boc-4,4-difluoro-L-Pro-OHBOC-4,4-DIFLUORO-L-PROLINE(S)-1-(tert-ButoxycarbonyL(S)-1-Boc-4,4-difluoropyr...

N-(tert-Butoxycarbonyl)-4,4-difluoro-L-proline(2S)-1-tert-butoxycarbonyl-4,4-difluoro-pyrrolidine-2-carboxylic acidFD2039C10H15F2NO4(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acidB4202(S)-1-(tert-Butoxycarbonyl)-4,4-difluoro-2-pyrrolidinecarboxylic AcidN-t-BOC-4,4-Difluoro-L-proline

Datenbank-Bezeichner

CAS: 203866-15-3
PubChem CID: 22977458
DTXSID: DTXSID90629289
EC Number: 633-844-9
Nikkaji: J932.821A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 338

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-124 °C
Siedepunkt: 340.4 · 340.4±42.0 °C(Predicted)
Dichte: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.06 · 3.06±0.40(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1
InChIKey: WTMZYKCXBXPVPT-LURJTMIESA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(F)(F)C[C@H]1C(O)=O
CAS Datenbank: 203866 · 203866-15-3

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenN-Boc-4,4-difluoro-L-proline is a reagent used in the preparation of structure-activity relationship and pharmacokinetics of pyrrolotriazines as pan-Aurora kinase inhibitors and anti tumor agents.