1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one

HCID 567033CAS 55314-16-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN(C)C=CC(=O)c1cccnc1
InChIKey: MZLRFUCMBQWLNV-UHFFFAOYSA-N
분자식: C10H12N2O
평균 분자량: 176.21 g/mol
단동위원소 질량: 176.094963

개요

See also: 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one (annotation moved to).

이름 및 식별자

우선 이름: 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
IUPAC: 3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
영어명: 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
분자식: C10H12N2O
분자량: 176.22

이름 및 동의어

1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one3-(dimethylamino)-1-(3-pyridinyl)-2-propen-1-one3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one3-(Dimethylamino)-1-(3-pyridyl)prop-2-en-1-one2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-(Z)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one75415-01-9STK719874(E)-3-(Dimethylamino)-1-(pyridin-3SCHEMBL12182-Propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (2E)-2-Propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (E)-

이름 더 보기

4G-951Imatinib Impurity 19Imatinib Impurity 74Imatinib EP Impurity AImatinib USP Impurity ANilotinib??Intermediates?BImatinib Related Compound AImatinib Dimethylamino Impurity3-Dimethylamino-1-pyridin-3-yl-pr

SCHEMBL29364482AKOS0173822503-[3-(Dimethylamino)acryloyl]pyridineSB18354SB529502-(Dimethylamino)ethenyl 3-Pyridyl KetoneDB-013736D3949

데이터베이스 식별자

CAS: 55314-16-4
PubChem CID: 567033
DTXSID: DTXSID501259390

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 33.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 86 · 86-88
끓는 점: 281.4 · 281.4±36.0 °C(Predicted)
밀도: 1.07 · 1.070±0.06 g/cm3(Predicted)
증기압: 0.049 Pa · 0.049Pa at 20℃
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름과 디클로로메탄에 용해됩니다.
물리적 상태: powder to crystal
산도 계수 (pKa): 6.19 · 6.19±0.70(Predicted)
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3
InChIKey: MZLRFUCMBQWLNV-FNORWQNLSA-N
SMILES: C(C1=CC=CN=C1)(=O)C=CN(C)C
LogP: 0.26 at · 0.26 at 20℃ and pH7.2
표면장력: 71.8 mN/m · 71.8mN/m at 1.008g/L and 20℃

화학적 성질

Off-White Solid

안전 및 규제

안전 데이터

HS 번호: 29333990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

개요1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one can be used in the synthesis of imatinib and nilotinib (AMN107), a compound currently in multiple Phase II/III clinical trials for chronic granulocytic leukaemia. Imatinib, on the other hand, is a cancer growth blocker known as a tyrosine kinase inhibitor (TKI), which is used to treat a wide range of leukaemias, myelodysplastic/myeloproliferative disorders, systemic mastocytosis, eosinophilia syndromes, raised dermal fibrosarcoma and gastrointestinal mesenchymal tumours.