Di-tert-butyl Iminodicarboxylate

HCID 279800CAS 51779-32-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)NC(=O)OC(C)(C)C
InChIKey: XCAQIUOFDMREBA-UHFFFAOYSA-N
Summenformel: C10H19NO4
Durchschnittliche Molmasse: 217,26 g/mol
Monoisotopische Masse: 217,13140809

Überblick

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Namen und Bezeichner

Bevorzugter Name: Di-tert-butyl Iminodicarboxylate
IUPAC: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Englischer Name: Di-tert-butyl iminodicarboxylate
Summenformel: C10H19NO4
Molmasse: 217.26

Namen und Synonyme

Di-tert-butyl IminodicarboxylateImidodicarbonic acid, bis(1,1-dimethylethyl) esterDTXSID70299500RefChem:586105DTXCID70250636672-427-651779-32-9Di-t-butyl iminodicarboxylateDi-tert-butyl-iminodicarboxylateBis(tert-butoxycarbonyl)amineMFCD00043309N-Boc-tert-butylcarbamate

Weitere Namen anzeigen

(BOC)2NHDBNHDi-Boc Amine(BOC)2NH FLUKAIminodicarboxyL

tert-Butyl iminodicarboxylatedi-tert-butyl imidodicarbonateDi-tert-butyliminodicarboxylatetert-butyl N-[(tert-butoxy)carbonyl]carbamatedi-tert-butyl iminodicarbonatetert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate85M4Q7458HIminodicarboxylic Acid Di-tert-butyl Ester

Datenbank-Bezeichner

CAS: 51779-32-9
PubChem CID: 279800
DTXSID: DTXSID70299500
UNII: 85M4Q7458H
EC Number: 672-427-6
Nikkaji: J435.988G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 64,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 221

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-117 °C(lit.)
Siedepunkt: 273.8 · 273.8±9.0 °C(Predicted)
Dichte: 1.037 · 1.037±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
pka: 8.25 · 8.25±0.46(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
Wasserlöslichkeit: Insoluble in water.
BRN: 1911172 · 1911172
InChI: InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)
InChIKey: XCAQIUOFDMREBA-UHFFFAOYSA-N
SMILES: C(C)(C)(C)OC(=O)NC(=O)OC(C)(C)C
CAS Datenbank: 51779 · 51779-32-9(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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationImidodicarbonic acid, bis(1,1-dimethylethyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29241990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenDi-tert-butyl iminodicarboxylate is a protected amine group that is used to prepare conformationally constrained spirocycles as CCR1 antagonists.