4-ピリジン酢酸

4-Pyridineacetic acid

HCID 34228CAS 28356-58-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)Cc1ccncc1
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
分子式: C7H7NO2
平均分子量: 137.14 g/mol
単同位体質量: 137.04767846

名称と識別子

優先名称: 4-Pyridineacetic acid
IUPAC: 2-pyridin-4-ylacetic acid
現地名: 4-ピリジン酢酸
英語名: 4-Pyridylacetic acid hydrochloride
分子式: C7H7NO2
分子量: 137.14

名称と別名

4-Pyridineacetic acid28356-58-32-(pyridin-4-yl)acetic acid4-Pyridylacetic acid(4-pyridinyl)acetic acid4-carboxymethylpyridineEINECS 248-990-5SN2796229GDTXSID1067382UNII-SN2796229GRefChem:100441DTXCID5037810

名称をさらに表示

4-ピリジン酢酸ピリジン-4-酢酸(4-ピリジル)酢酸4-ピリジニル酢酸2-(ピリジン-4-イル)酢酸4-Pyridinoacetic acid4-Pyridinylacetic acid2-pyridin-4-ylaceticaci4-PYRIDYLACETIC ACID 99%4-Pyridylacetic acid ,98%4-Pyridineacetic acid (7CI, 8CI, 9CI, ACI)Pyridine-4-acetic acid hydrochloride, 98+%

248-990-5pyridine-4-acetic acid2-pyridin-4-ylacetic acid2-(4-pyridyl)acetic acidMFCD03701446pyridin-4-yl-acetic acidPyridin-4-ylacetic acid4-pyridin-acetic acid

データベース識別子

CAS: 28356-58-3
PubChem CID: 34228
DTXSID: DTXSID1067382
ChEMBL: CHEMBL1801805
UNII: SN2796229G
EC Number: 248-990-5
Nikkaji: J250.704H

物性

構造計算による物性

XLogP: 0
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: 10
形式電荷: 0
複雑度: 119

物理化学的性質

融点: 139 · 139-141 C
沸点: 303.8 · 303.8±17.0 °C(Predicted)
比重(密度): 1.245 · 1.245±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 3.04 · 3.04±0.10(Predicted)
色: White
InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
SMILES: C1=NC=CC(CC(O)=O)=C1
CAS データベース: 28356 · 28356-58-3(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Pyridineacetic acid (28356-58-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.