3-ピリジン-4-イルプロパン酸

3-(Pyridin-4-yl)propanoic acid

HCID 233243CAS 6318-43-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCc1ccncc1
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
分子式: C8H9NO2
平均分子量: 151.16 g/mol
単同位体質量: 151.06332853

名称と識別子

優先名称: 3-(Pyridin-4-yl)propanoic acid
IUPAC: 3-pyridin-4-ylpropanoic acid
現地名: 3-ピリジン-4-イルプロパン酸
英語名: 3-Pyridin-4-yl-propionic acid
分子式: C8H9NO2
分子量: 151.16

名称と別名

3-(pyridin-4-yl)propanoic acidDTXSID70283449RefChem:496094DTXCID40234600675-337-56318-43-03-Pyridin-4-yl-propionic acid4-pyridinepropanoic acid3-(4-pyridyl)propanoic acid3-pyridin-4-ylpropanoic acid4-Pyridinepropionic acid3-(4-Pyridyl)propionic Acid

名称をさらに表示

3-ピリジン-4-イルプロパン酸CHEMBRDG-BB 40041704?Pyridyl?3?propanoic acid3-(4-pyridinyl)propionic acid3-(4-Pyridyl)propionicacid,97%

MFCD000848463-(4-pyridinyl)propanoic acidNSC-316013-(4-Pyridyl)propionicAcid3-(Pyridin-4-yl)propionic acid4-carboxyethylpyridinePyrid-4-ylpropionic acidD4K7HE4J9Z

データベース識別子

CAS: 6318-43-0
PubChem CID: 233243
DTXSID: DTXSID70283449
UNII: D4K7HE4J9Z
EC Number: 675-337-5
Nikkaji: J870.292F

物性

構造計算による物性

XLogP: 0.4
極性表面積: 50.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 130

実験および物理化学的性質

Ionization Efficiency · 6 件

Positive

3.65

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 231 ℃ · 231℃
沸点: 311.9 · 311.9±17.0 °C(Predicted)
比重(密度): 1.193 · 1.193±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): 4.2 · 4.20±0.10(Predicted)
色: White
InChI: 1S/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccncc1

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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.