2-((2R)-2-hydroxy-3-((4-(3-oxomorpholin-4-yl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione

HCID 11516758

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 446292-07-5
표준 SMILES: O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1
InChIKey: CKFVSMPWXAASIQ-MRXNPFEDSA-N
분자식: C21H21N3O5
평균 분자량: 395.4 g/mol
단동위원소 질량: 395.14812078

이름 및 식별자

우선 이름: 2-((2R)-2-hydroxy-3-((4-(3-oxomorpholin-4-yl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione
IUPAC: 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione
영어명: 2-[(2R)-2-Hydroxy-3-[[4-(3-oxo-4-Morpho linyl)phenyl]aMino]propyl]-1H-isoindole-1 ,3(2H)-dione
분자식: C21H21N3O5
분자량: 395.41

이름 및 동의어

2-[(2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-1H-isoindole-1,3(2H)-dione2-[(2R)-2-hydroxy-3-{[4-(3-oxomorpholin-4-yl)phenyl]amino}propyl]-1H-isoindole-1,3(2H)-dione2-((2R)-2-Hydroxy-3-((4-(3-oxomorpholin-4-yl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione2-((2R)-2-Hydroxy-3-{[4-(3-oxo-4-morpholinyl)phenyl]amino}propyl)-1H-isoindole-1,3(2H)-dione2-((2R)-2-Hydroxy-3-((4-(3-oxo-4-morpholinyl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione2-((2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl)-1H-isoindole-1,3(2H)-dione2-[(2R)-2-Hydroxy-3-{[4-(3-oxo-4-morpholinyl)phenyl]amino}propyl]-1H-isoindole-1,3(2H)-dioneRefChem:447880610-200-5446292-07-5(R)-2-(2-Hydroxy-3-((4-(3-oxomorpholino)phenyl)amino)propyl)isoindoline-1,3-dioneMFCD11977664

이름 더 보기

C21H2IN3Os .2-Amino-12-picolineRivaroxaban Impurity 50Rivaroxaban interMediate BRivaroxaban Intermediates I(R)-Rivaroxaban Impurity 107Intermediate of Rivaroxaban 4Rivaroxaban Phthalimido Analog-2-(2-Hydroxy-3-((4-(3-oxomorpholino)Rivaroxaban Phthalimide Dicarbonyl Impurity

4-[((2R)-Hydroxy-3-phthalimido)propylamine]phenyl-3-morpholinone1H-Isoindole-1,3(2H)-dione,2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-C21H21N3O5(R)-2-[2-Hydroxy-3-[[4-(3-oxomorpholino)phenyl]amino]propyl]isoindoline-1,3-dioneCKFVSMPWXAASIQ-MRXNPFEDSA-NMKJ6JPP9AB

데이터베이스 식별자

CAS: 446292-07-5
PubChem CID: 11516758
DTXSID: DTXSID10467923
UNII: MKJ6JPP9AB
EC Number: 610-200-5
Nikkaji: J3.791.725G

물성

구조 계산 물성

XLogP: 1
극성 표면적: 99.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 29
형식 전하: 0
복잡도: 610

물리화학적 성질

녹는점: 208 · 208-211°C
끓는 점: 734.9 · 734.9±60.0 °C(Predicted)
밀도: 1.421 · 1.421
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
산도 계수 (pKa): 13.91 · 13.91±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 37 mg/L · 37mg/L at 20℃
주요 응용: 소분자 약용
InChI: InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2/t16-/m1/s1
InChIKey: CKFVSMPWXAASIQ-MRXNPFEDSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1C[C@H](O)CNC1=CC=C(N2CCOCC2=O)C=C1
LogP: 0.6 at · 0.6 at 25℃