4-((Tert-butoxy)carbonyl)morpholine-2-carboxylic acid

HCID 2755965

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Grundinformationen

CAS: 189321-66-2
Standard-SMILES: CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1
InChIKey: LGWMTRPJZFEWCX-UHFFFAOYSA-N
Summenformel: C10H17NO5
Durchschnittliche Molmasse: 231,25 g/mol
Monoisotopische Masse: 231,11067264

Namen und Bezeichner

Bevorzugter Name: 4-((Tert-butoxy)carbonyl)morpholine-2-carboxylic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
Englischer Name: 4-BOC-2-MORPHOLINECARBOXYLIC ACID
Summenformel: C10H17NO5
Molmasse: 231.25

Namen und Synonyme

4-[(tert-butoxy)carbonyl]morpholine-2-carboxylic acid4-((Tert-butoxy)carbonyl)morpholine-2-carboxylic acidRefChem:509958801-250-0189321-66-24-Boc-2-morpholinecarboxylic acidN-Boc-Morpholine-2-carboxylic acid4-(tert-butoxycarbonyl)morpholine-2-carboxylic acidN-Boc-2-morpholinecarboxylic acidMFCD013210064-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic Acid4-tert-butoxycarbonylmorpholine-2-carboxylic acid

Weitere Namen anzeigen

BOC-COP-OHBOC-COPBoc-(R,S)-Cop-OHRARECHEM EM WB 0087(R,S)-BOC-2-CARBOXYMORPHOLINEBOC-(R,S)-2-CARBOXYMORPHOLINE

4-(1,1-Dimethylethyl) Ester 2,4-Morpholinedicarboxylic Acid(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acidboc-2-carboxymorpholineSCHEMBL59641(rac)-boc-2-carboxymorpholineDTXSID40373164LGWMTRPJZFEWCX-UHFFFAOYSA-NMORPHOLINE-2,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER

Datenbank-Bezeichner

CAS: 189321-66-2
PubChem CID: 2755965
DTXSID: DTXSID40373164
EC Number: 801-250-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 76,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 283

Physikochemische Eigenschaften

Schmelzpunkt: 139 oC · >139oC (dec.)
Siedepunkt: 369.5 · 369.5±42.0 °C(Predicted)
Dichte: 1.23 · 1.230±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: DMSO (Slightly), Ethyl Acetate (Slightly, Heated)
Aggregatzustand: Solid
pka: 3.25 · 3.25±0.20(Predicted)
Farbe: Off-White to Pale Beige
InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: LGWMTRPJZFEWCX-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCOC(C(O)=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (75%)

Sicherheitsdaten

hs_code: 29334900
risk_code: 36-51
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Anwendungen

Verwenden4-BOC-2-MORPHOLINECARBOXYLIC ACID is used in the preparation of potent and selective 3-phosphoinositide-dependent kinase 1 (PDK 1) inhibitors used in the treatment of multipl e myelomas.