エチル(2-ピリジニル)ケトン

2-Propionylpyridine

HCID 520574CAS 3238-55-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)c1ccccn1
InChIKey: ZHAZHKPVEROFLH-UHFFFAOYSA-N
分子式: C8H9NO
平均分子量: 135.16 g/mol
単同位体質量: 135.06841391

名称と識別子

優先名称: 2-Propionylpyridine
IUPAC: 1-pyridin-2-ylpropan-1-one
現地名: エチル(2-ピリジニル)ケトン
英語名: 2-Propionylpyridine
分子式: C8H9NO
分子量: 135.16

名称と別名

2-Propionylpyridine3238-55-91-Propanone, 1-(2-pyridinyl)-2-Pyridyl ethyl ketone1-Propanone, 1-(2-pyridyl)-DTXSID00334397RefChem:89303DTXCID10285487ZHAZHKPVEROFLH-UHFFFAOYSA-N1-(pyridin-2-yl)propan-1-one1-pyridin-2-ylpropan-1-one1-(2-Pyridinyl)-1-propanone

名称をさらに表示

エチル(2-ピリジニル)ケトン2-プロパノイルピリジン1-(2-ピリジニル)-1-プロパノン2-プロピオニルピリジン1-(2-ピリジル)-1-プロパノン2-ピリジルエチルケトン1-ピリジン-2-イルプロパン-1-オン1-(ピリジン-2-イル)プロパン-1-オン2-Propanoylpyridine1-(2-Pyridyl)-1-propanone2-Propionylpyridine (Standard)

MFCD00023486methylacetylpyridine2-propionyl pyridineethyl-2-pyridylketone1-(2-pyridyl)propan-1-oneSCHEMBL1564961-pyridin-2-yl-propan-1-oneorb3023254

データベース識別子

CAS: 3238-55-9
PubChem CID: 520574
DTXSID: DTXSID00334397
EC Number: 877-127-0
Nikkaji: J113.917G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 30 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 122

実験および物理化学的性質

Kovats Retention Index · 3 件

1165；1102；1114

1137

1676

物理化学的性質

融点: 206 · 206-207 °C
沸点: 95 · 95-100 °C(Press: 15 Torr)
比重(密度): 1.034 · 1.034±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: liquid
酸解離定数(Pka): 3.02 · 3.02±0.10(Predicted)
色: Pale yellow
InChI: 1S/C8H9NO/c1-2-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3
InChIKey: ZHAZHKPVEROFLH-UHFFFAOYSA-N
SMILES: CCC(=O)c1ccccn1
NISTの化学物質情報: 1 · 1-Propanone, 1-(2-pyridinyl)-(3238-55-9)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (66.7%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

安全データ

wgk: WGK 3
hs_code: 2933399990
risk_code: 22-36
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Propionylpyridine is used in preparation of Oxodiphenyldihydropyrazolecarboxamide derivatives and analogs for use as ACSS2 inhibitors.

上流・下流製品情報

下流製品

4-エチル-1,2-ジメトキシベンゼン 2-Pyridinemethanamine,alpha-ethyl-,(alphaR)-(9CI)

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