4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid

HCID 2760133CAS 212650-43-6

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCOCC1C(=O)O
InChIKey: KVXXEKIGMOEPSA-UHFFFAOYSA-N
Summenformel: C10H17NO5
Durchschnittliche Molmasse: 231,25 g/mol
Monoisotopische Masse: 231,11067264

Namen und Bezeichner

Bevorzugter Name: 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
Englischer Name: Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester
Summenformel: C10H17NO5
Molmasse: 231.25

Namen und Synonyme

212650-43-64-(tert-butoxycarbonyl)morpholine-3-carboxylic acid4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acidDTXSID103750344-((tert-butoxy)carbonyl)morpholine-3-carboxylic acidRefChem:516944DTXCID90326064672-335-64-boc-3-morpholinecarboxylic acidMorpholine-3,4-dicarboxylic acid 4-tert-butyl esterN-Boc-morpholine-3-carboxylic acid4-N-Boc-3-morpholinecarboxylic acid

Weitere Namen anzeigen

4-Boc-morpholine-3-carboxylic acid(R/S)-BOC-3-CARBOXYMORPHOLINEN-Boc-Morpholine-2-carboxylic acid4-N-Boc-Morpholine-3-carboxylic acidMorpholine-3,4-dicarboxylic acid 4-tert-butyl4-tert-Butoxymethyl-morpholine-3-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic AcidMFCD02683057N-BOC-MORPHOLINE-3CARBOXYLIC ACID4-Boc-3-morpholinecarboxylicAcid4-tert-butoxycarbonylmorpholine-3-carboxylic acid((3S)-4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid)SCHEMBL154453KVXXEKIGMOEPSA-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 212650-43-6
PubChem CID: 2760133
DTXSID: DTXSID10375034
EC Number: 672-335-6

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

Siedepunkt: 369 ℃ · 369℃
Dichte: 1.23 · 1.230
Flammpunkt: 177 ℃ · 177℃
storage temp.: 2 · 2-8°C
pka: 3.53 · 3.53±0.20(Predicted)
InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: KVXXEKIGMOEPSA-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCOCC1C(O)=O
CAS Datenbank: 212650 · 212650-43-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Sicherheitsdaten

risk_code: 36/37/38-51-36
hazard_code: Xi
safety_code: 26-36/37/39

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMorpholine-3,4-dicarboxylic acid 4-tert-butyl ester is an organic heterocyclic compound that can be used in decarboxylation arylation reactions to prepare other compounds. It is also used as a synthetic intermediate component in the preparation of substances such as thienopyrrole compounds, pyridine derivatives and cyclised acetamide derivatives.