3-(ジメチルアミノ)-1-(2-ピリジル)-2-プロペン-1-オン

3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one

HCID 566993CAS 66521-54-8

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)c1ccccn1
InChIKey: BWERGHWJEBQNQV-UHFFFAOYSA-N
分子式: C10H12N2O
平均分子量: 176.21 g/mol
単同位体質量: 176.094963

名称と識別子

優先名称: 3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one
IUPAC: 3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-one
現地名: 3-(ジメチルアミノ)-1-(2-ピリジル)-2-プロペン-1-オン
英語名: 3-(Dimethylamino)-1-(pyridine-2-yl)prop-2-en-1-one
分子式: C10H12N2O
分子量: 176.22

名称と別名

DTXSID7012596893-Dimethylamino-1-(2-pyridyl)prop-2-en-1-oneRefChem:501082DTXCID00169040066521-54-81-(2-Pyridyl)-3-dimethylamino-2-propen-1-one3-Dimethylamino-1-pyridin-2-yl-propenone(2E)-3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneSCHEMBL14253-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneBWERGHWJEBQNQV-UHFFFAOYSA-NAKOS030229325

名称をさらに表示

3-(ジメチルアミノ)-1-(2-ピリジル)-2-プロペン-1-オン5C-070511676_ALDRICH2-[3-(Dimethylamino)acryloyl]pyridine3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one(E)-3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one3-(Dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one 95%

SB528253-dimethylamino-1-pyridyl-2-propen-1-one3-dimethylamino-1-(2-pyridyl)-2-propen-1-one3-(dimethylamino)-1-(2-pyridyl)prop-2-en-1-one3-dimethylamino-1-(2-pyridinyl)-2-propen-1-one

データベース識別子

CAS: 66521-54-8
PubChem CID: 566993
DTXSID: DTXSID701259689
EC Number: 628-108-9

物性

構造計算による物性

XLogP: 1.2
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: 126 · 126-130 °C(lit.)
沸点: 281.4 · 281.4±36.0 °C(Predicted)
比重(密度): 1.07 · 1.07
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 6.25 · 6.25±0.70(Predicted)
InChI: 1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChIKey: BWERGHWJEBQNQV-SOFGYWHQSA-N
SMILES: CN(C)\C=C\C(=O)c1ccccn1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one may be used in the preparation of the 5-(heteroaryl)isoxazole derivatives, 5-(2-pyridyl)isoxazole and 3-methyl-5-(2-pyridyl)isoxazole. It may also be used to synthesize 7-(2-pyridyl)-1,2,4-triazolo[1,5-a]pyrimidine.

一般的な説明3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one (1-(2′-Pyridyl)-3-dimethylamino-2-propen-1-one), an enaminone, is a hemilabile hybrid ligand. The preparation of cationic mononuclear rhodium(I) or iridium(I) complexes containing 3-(dimethylamino)-1-(2-pyridyl)-2-propen-1-one have been reported.