(6-クロロピリジン-3-イル)酢酸

2-(6-Chloropyridin-3-yl)acetic acid

HCID 14071571

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39891-13-9
標準SMILES: O=C(O)Cc1ccc(Cl)nc1
InChIKey: XWVPSJPQWOVRHJ-UHFFFAOYSA-N
分子式: C7H6ClNO2
平均分子量: 171.58 g/mol
単同位体質量: 171.00870611

名称と識別子

優先名称: 2-(6-Chloropyridin-3-yl)acetic acid
IUPAC: 2-(6-chloro-3-pyridinyl)acetic acid
現地名: (6-クロロピリジン-3-イル)酢酸
英語名: 2-(6-Chloropyridin-3-yl)acetic acid
分子式: C7H6ClNO2
分子量: 171.58

名称と別名

2-(6-chloropyridin-3-yl)acetic acidRefChem:459195670-360-739891-13-92-chloropyridine-5-acetic acid6-chloro-3-pyridineacetic acid(6-Chloro-pyridin-3-yl)-acetic acid3-PYRIDINEACETIC ACID, 6-CHLORO-(6-chloropyridin-3-yl)acetic acidMFCD018631722-(2-Chloropyridin-5-yl)acetic acid2-(6-chloro-3-pyridyl)acetic acid

名称をさらに表示

(6-クロロピリジン-3-イル)酢酸2-(2-クロロピリジン-5-イル)酢酸2-クロロピリジン-5-酢酸6-Chloro-3-pyridylacetic acid6-Chloropyridin-3-acetic acid(2-CHLOROPYRIDYL)-5-ACETIC ACID2-Chloropyridin-5-ylacetic acid6-Chloro-3-pyridinylacetic acid6-Chloro-3-pyridineacetic acid, 97%

2-(6-Chloropyridin-3-yl)aceticacid2-chloro-5-pyridylacetic acid6-chloropyridine-3-acetic acidNCGC00342849-01AB01334508-02Z11653040382-Chloro-5-pyridineacetic acid(2-Chloropyridyl)-5-aceticacid

データベース識別子

CAS: 39891-13-9
PubChem CID: 14071571
DTXSID: DTXSID60555440
UNII: 9BBP7YVG33
EC Number: 670-360-7
Nikkaji: J2.888.127D

物性

構造計算による物性

XLogP: 1.3
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: 2
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 164 · 164-169°C
沸点: 336.6 · 336.6±27.0 °C(Predicted)
比重(密度): 1.405 · 1.405±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
酸解離定数(Pka): 3.91 · 3.91±0.10(Predicted)
色: Off-white
InChI: InChI=1S/C7H6ClNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey: XWVPSJPQWOVRHJ-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC=C1CC(O)=O
CAS データベース: 39891 · 39891-13-9(CAS DataBase Reference)

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 35 reports by companies from 5 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

hs_code: 2933399990
risk_code: 22
hazard_code: Xi,Xn
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2-(6-Chloropyridin-3-yl)acetic acid is a nitrogen-containing heterocyclic fatty acid. Nitrogen-containing heterocyclic fatty acids play an important role in drug synthesis research, such as ibuprofen and indoleacetic acid, which have been used as drugs.