2-(ジメチルアミノ)ビニル3-ピリジルケトン

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

HCID 567033CAS 55314-16-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CN(C)C=CC(=O)c1cccnc1
InChIKey: MZLRFUCMBQWLNV-UHFFFAOYSA-N
分子式: C10H12N2O
平均分子量: 176.21 g/mol
単同位体質量: 176.094963

概要

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

名称と識別子

優先名称: 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
IUPAC: 3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
現地名: 2-(ジメチルアミノ)ビニル3-ピリジルケトン
英語名: 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
分子式: C10H12N2O
分子量: 176.22

名称と別名

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)-

名称をさらに表示

2-(ジメチルアミノ)ビニル3-ピリジルケトン2-(ジメチルアミノ)エテニル3-ピリジルケトン3-(ジメチルアミノ)-1-(3-ピリジル)-2-プロペン-1-オン3-[3-(ジメチルアミノ)アクリロイル]ピリジン(2E)-3-(ジメチルアミノ)-1-(3-ピリジニル)-2-プロペン-1-オン1-(3-ピリジル)-3-(ジメチルアミノ)-2-プロペン-1-オン3-(ジメチルアミノ)-1-(3-ピリジニル)-2-プロペン-1-オン3-ジメチルアミノ-1-(3-ピリジル)-2-プロペン-1-オン3-ジメチルアミノ-1-(3-ピリジル)-2-プロペン-1-オン, 97%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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.8
極性表面積: 33.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 86 · 86-88
沸点: 281.4 · 281.4±36.0 °C(Predicted)
比重(密度): 1.07 · 1.070±0.06 g/cm3(Predicted)
蒸気圧: 0.049 Pa · 0.049Pa at 20℃
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム、ジクロロメタンに可溶。
外見: powder to crystal
酸解離定数(Pka): 6.19 · 6.19±0.70(Predicted)
色: Light yellow to Brown
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
表面張力: 71.8 mN/m · 71.8mN/m at 1.008g/L and 20℃
CAS データベース: 55314 · 55314-16-4(CAS DataBase Reference)

化学的性質

化学的特性Off-White Solid

安全と法規制

安全データ

hs_code: 29333990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

説明1-(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.