(+)-N,N'-(1S,2S)-1,2-디아미노사이클로헥산디일비스(2-PYRIDINECARBOXAMIDE)

(S,S)-DACH-pyridyl Trost ligand

HCID 9831204

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 172138-95-3
표준 SMILES: O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1
InChIKey: BVYFDUZVVBXFBQ-KBPBESRZSA-N
분자식: C18H20N4O2
평균 분자량: 324.4 g/mol
단동위원소 질량: 324.15862589

이름 및 식별자

우선 이름: (S,S)-DACH-pyridyl Trost ligand
IUPAC: N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
현지명: (+)-N,N'-(1S,2S)-1,2-디아미노사이클로헥산디일비스(2-PYRIDINECARBOXAMIDE)
영어명: (+)-N,N'-(1S,2S)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)
분자식: C18H20N4O2
분자량: 324.38

이름 및 동의어

(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

이름 더 보기

(+)-N,N'-(1S,2S)-1,2-디아미노사이클로헥산디일비스(2-PYRIDINECARBOXAMIDE)(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2
극성 표면적: 84 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 24
형식 전하: 0
복잡도: 403

물리화학적 성질

녹는점: 170 °C · 170°C
끓는 점: 663.4 · 663.4±50.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 12.51 · 12.51±0.40(Predicted)
물리적 상태: 가루
색상: 회백색

안전 및 규제

GHS 분류

GHS Classification · 5건

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.