HRID 1335681촉매로High-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
(1R,2R)-(-)-1,2-비스[(2-피리디닐카르보닐)아미노]시클로헥산
(R,R)-DACH-pyridyl TROST ligand
기본 정보
- CAS
201551-23-7- 표준 SMILES
O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccccn1)c1ccccn1- InChIKey
BVYFDUZVVBXFBQ-ZIAGYGMSSA-N- 분자식
- C18H20N4O2
- 평균 분자량
- 324.4 g/mol
- 단동위원소 질량
- 324.15862589
이름 및 식별자
- 우선 이름
- (R,R)-DACH-pyridyl TROST ligand
- IUPAC
- N-[(1R,2R)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
- 현지명
- (1R,2R)-(-)-1,2-비스[(2-피리디닐카르보닐)아미노]시클로헥산
- 영어명
- (1R,2R)-(–)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane
- 분자식
- C18H20N4O2
- 분자량
- 324.38
이름 및 동의어
218290-24-5201551-23-7(R,R)-DACH-pyridyl TROST ligandN,N'-((1R,2R)-cyclohexane-1,2-diyl)dipicolinamide(-)-N,N'-(1R,2R)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)MFCD02684543N,N'-(trans-Cyclohexane-1,2-diyl)dipicolinamiderel-N,N'-(1R,2R)-1,2-Cyclohexanediylbis[2-pyridinecarboxamide](1R,2R)-(+)-1,2-Bis[(pyridin-2-ylcarbonyl)amino]cyclohexane2-Pyridinecarboxamide, N,N'-(1R,2R)-1,2-cyclohexanediylbis-N-[(1R,2R)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide(1R,2R)-(-)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane
이름 더 보기
(1R,2R)-(-)-1,2-비스[(2-피리디닐카르보닐)아미노]시클로헥산N,N′-(1S,2S)-1,2-Cyclohexanediylbis(2-pyridinecarboxamide)(1R,2R)-(-)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane 97%(1R,2R)-(–)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane
2-PyridinecarboxamidSCHEMBL23425256SCHEMBL29590900BVYFDUZVVBXFBQ-ZIAGYGMSSA-NAKOS030621879(R,R)-DACH-pyridyl Trost ligand, 95%CS-17335SY009909
데이터베이스 식별자
- CAS
201551-23-7- PubChem CID
- 10892685
- EC Number
- 664-051-6
- Nikkaji
- J1.218.790D
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 84 Ų
- 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 · 170-174°C
- 끓는 점
- 663.366 · 663.366±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.255 · 1.255±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 12.508 · 12.508±0.40(predicted)
- 물리적 상태
- solid
- InChI
- 1S/C18H20N4O2/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24)/t13-,14-/m1/s1
- InChIKey
- BVYFDUZVVBXFBQ-ZIAGYGMSSA-N
- SMILES
- O=C(N[C@@H]1CCCC[C@H]1NC(=O)c2ccccn2)c3ccccn3
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36/37
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
관련 반응
64건
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