3-(Ethylsulfanyl)pyridine-2-carboxylic acid

HCID 79006954

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基本情報

CAS: 14440-97-2
標準SMILES: CCSc1cccnc1C(=O)O
InChIKey: RALPFOAVVTWNMR-UHFFFAOYSA-N
分子式: C8H9NO2S
平均分子量: 183.23 g/mol
単同位体質量: 183.0353997

名称と識別子

優先名称: 3-(Ethylsulfanyl)pyridine-2-carboxylic acid
IUPAC: 3-ethylsulfanylpyridine-2-carboxylic acid
英語名: 3-(ETHYLSULFANYL)PYRIDINE-2-CARBOXYLICACID
分子式: C8H9NO2S
分子量: 183.23

名称と別名

14440-97-23-(ethylsulfanyl)pyridine-2-carboxylic acidRefChem:495192815-262-93-(Ethylthio)picolinic acid3-ethylsulfanylpyridine-2-carboxylic acid3-(ETHYLSULFANYL)PYRIDINE-2-CARBOXYLICACIDMFCD206471273-ethylsulfanylpicolinic acidSCHEMBL14676586RALPFOAVVTWNMR-UHFFFAOYSA-NPAA44097

名称をさらに表示

1. 3-(ethio)-2-Pyridine formic acid3-(Ethylthio)picolinic acid [14440-97-22-Pyridinecarboxylic acid, 3-(ethylthio)-3-(Ethylsulfanyl)-2-pyridinecarboxylic acid

AKOS0175320123-ethylsulfanylpyridin-2-carboxylic acidSY208277WS-00626CS-0162913EN300-249430W19344F547650

データベース識別子

CAS: 14440-97-2
PubChem CID: 79006954
EC Number: 815-262-9

物性

構造計算による物性

XLogP: 1.6
極性表面積: 75.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 114 · 114-116 °C
沸点: 338.6 · 338.6±27.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 0.91 · 0.91±0.50(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.