(+)-N,N'-(1S,2S)-1,2-ジアミノシクロヘキサンジイルビス(2-ピリジンカルボキサミド)

(S,S)-DACH-pyridyl Trost ligand

HCID 9831204

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 172138-95-3
標準SMILES: O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1
InChIKey: BVYFDUZVVBXFBQ-KBPBESRZSA-N
分子式: C18H20N4O2
平均分子量: 324.4 g/mol
単同位体質量: 324.15862589

名称と識別子

優先名称: (S,S)-DACH-pyridyl Trost ligand
IUPAC: N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
現地名: (+)-N,N'-(1S,2S)-1,2-ジアミノシクロヘキサンジイルビス(2-ピリジンカルボキサミド)
英語名: (+)-N,N'-(1S,2S)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)
分子式: C18H20N4O2
分子量: 324.38

名称と別名

(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

名称をさらに表示

(+)-N,N'-(1S,2S)-1,2-ジアミノシクロヘキサンジイルビス(2-ピリジンカルボキサミド)(S,S)-DACH-ピリジルTROSTリガンド(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

データベース識別子

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

物性

構造計算による物性

XLogP: 2
極性表面積: 84 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 403

物理化学的性質

融点: 170 °C · 170°C
沸点: 663.4 · 663.4±50.0 °C(Predicted)
比旋光度: 95 ° · +95° (c 1, CH3OH)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 12.51 · 12.51±0.40(Predicted)
外見: 粉
色: オフホワイト
CAS データベース: 172138 · 172138-95-3

安全と法規制

GHS分類

GHS Classification · 5 件

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.