(S,S)-DACH-pyridyl Trost ligand

HCID 9831204

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Grundinformationen

CAS: 172138-95-3
Standard-SMILES: O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1
InChIKey: BVYFDUZVVBXFBQ-KBPBESRZSA-N
Summenformel: C18H20N4O2
Durchschnittliche Molmasse: 324,4 g/mol
Monoisotopische Masse: 324,15862589

Namen und Bezeichner

Bevorzugter Name: (S,S)-DACH-pyridyl Trost ligand
IUPAC: N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
Englischer Name: (+)-N,N'-(1S,2S)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)
Summenformel: C18H20N4O2
Molmasse: 324.38

Namen und Synonyme

(S,S)-DACH-pyridyl Trost ligandRefChem:408281622-677-7172138-95-3N,N'-((1S,2S)-Cyclohexane-1,2-diyl)dipicolinamideC18H20N4O2N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamideMFCD02684544(+)-N,N'-(1S,2S)-1,2-Diaminocyclohexanediylbis(2-pyridinecarboxamide)(+)-N,N/'-(1S,2S)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)2-Pyridinecarboxamide, N,N'-(1S,2S)-1,2-cyclohexanediylbis-SCHEMBL7218492

Weitere Namen anzeigen

(S,S)-DACH-pyridyl Trost ligand 95%2,6-Bis[(4S)-benzyl-2-oxazolin-2-yl]-pyridine(1S,2S)-1,2-Bis(2-pyridinecarboxamido)cyclohexaneN-((1S,2S)-2-(picolinamido)cyclohexyl)picolinamide(1R,2R)-(-)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane1S,2S- N,N’-1,2-Diaminocyclohexanediylbis (2-pyridinecarboxamide)(1S,2S)-N,N'-1,2-Diaminocyclohexanediylbis(2-pyridinecarboxamide)

DTXSID50431401BVYFDUZVVBXFBQ-KBPBESRZSA-NAKOS015900176CS-W011986(S,S)-DACH-pyridyl Trost ligand, 97%BS-16058SY009910D83188

Datenbank-Bezeichner

CAS: 172138-95-3
PubChem CID: 9831204
DTXSID: DTXSID50431401
EC Number: 622-677-7
Nikkaji: J1.218.791B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 84 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 24
Formalladung: 0
Komplexität: 403

Physikochemische Eigenschaften

Schmelzpunkt: 170 °C · 170°C
Siedepunkt: 663.4 · 663.4±50.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 12.51 · 12.51±0.40(Predicted)
Aggregatzustand: Powder
Farbe: off-white
CAS Datenbank: 172138 · 172138-95-3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 39 reports by companies from 2 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.