t-Bu-box, (S,S)-

HCID 688208

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Grundinformationen

CAS: 131833-93-7
Standard-SMILES: CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIKey: DPMGLJUMNRDNMX-VXGBXAGGSA-N
Summenformel: C17H30N2O2
Durchschnittliche Molmasse: 294,4 g/mol
Monoisotopische Masse: 294,2307282

Namen und Bezeichner

Bevorzugter Name: t-Bu-box, (S,S)-
IUPAC: (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
Englischer Name: (S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline)
Summenformel: C17H30N2O2
Molmasse: 294.43

Namen und Synonyme

(S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline)t-Bu-box, (S,S)-(S,s)-t-bu-box2268A05V3VNSC 648469(S,S)-T-BUBOX(S,S)-T-BU-BOX [MI](S,S)-T-BUBOX, (-)-NSC-6484694-tert-Butyl-2-(1-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-methylethyl)-4,5-dihydro-1,3-oxazoleISOPROPYLIDENEBIS((4S)-4-TERT-BUTYL-2-OXAZOLINE)2,2-BIS((S)-4-TERT-BUTYL-2-OXAZOLIN-2-YL)PROPANE

Weitere Namen anzeigen

2,2'-ISOPROPYLIDENEBIS[(4S)-4-TERT-BUTYL-2-OXAZOLINE](S,S)-(-)-2,2(S,S)-(-)-2,2'Isopropylidenebisbutyloxazoline2,2-isopropylidenebis((4S)-4-tert-butyl-2-oxazol2,2-Bis[(4S)-4-tert-butyl-2-oxazolin-2-yl]propane2,2’-Isopropylidenebis[(S)-4-(tert-butyl)-2-oxazoline(S,S)-(-)-2,2-BIS(4-TERT-BUTYL-2-OXAZOLIN-2-YL)PROPANE2,2’-Isopropylidenebis[(S)-4-(tert-butyl)-2-oxazoline]

2,2-BIS(2-(4(S)-TERT-BUTYL-1,3-OXAZOLINYL))PROPANEOXAZOLE, 2,2'-(1-METHYLETHYLIDENE)BIS(4-(1,1-DIMETHYLETHYL)-4,5-DIHYDRO-, (4S,4'S)-2,2-Bis[2-[4(S)-tert-butyl-1,3-oxazolinyl]]propaneRefChem:890148631-344-5131833-93-7(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)MFCD00192243

Datenbank-Bezeichner

CAS: 131833-93-7
PubChem CID: 688208
ChEMBL: CHEMBL2448587
UNII: 2268A05V3V
EC Number: 631-344-5
Nikkaji: J725.782A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 43,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 21
Formalladung: 0
Komplexität: 422

Physikochemische Eigenschaften

Schmelzpunkt: 89 · 89-91 °C(lit.)
Siedepunkt: 350.4 · 350.4±25.0 °C(Predicted)
Dichte: 1.04 · 1.04±0.1 g/cm3(Predicted)
Brechungsindex: -118 ° · -118 ° (C=1, CHCl3)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 2 O; · insol H2O; sol all common organic solvents
pka: 5.69 · 5.69±0.70(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to light yellow
InChI: InChI=1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
InChIKey: DPMGLJUMNRDNMX-VXGBXAGGSA-N
SMILES: C(C1=N[C@@H](C(C)(C)C)CO1)(C1=N[C@@H](C(C)(C)C)CO1)(C)C
CAS Datenbank: 131833 · 131833-93-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenChiral catalyst for asymmetric synthesis. C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.

Darstellung

synthetische(S,S)-(-)-2,2'-ISOPROPYLIDENEBIS(4-TERT-BUTYL-2-OXAZOLINE) is readily prepared from chiral β-amino alcohols using standard methods for the synthesis of 2-oxazolines.