3-(3-ピリジル)アクリル酸

trans-3-(3-Pyridyl)acrylic acid

HCID 776396CAS 1126-74-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)/C=C/c1cccnc1
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
分子式: C8H7NO2
平均分子量: 149.15 g/mol
単同位体質量: 149.04767847

名称と識別子

優先名称: trans-3-(3-Pyridyl)acrylic acid
IUPAC: (E)-3-pyridin-3-ylprop-2-enoic acid
現地名: 3-(3-ピリジル)アクリル酸
英語名: 3-(3-PYRIDYL)ACRYLIC ACID
分子式: C8H7NO2
分子量: 149.15

名称と別名

19337-97-4trans-3-(3-Pyridyl)acrylic acid3-(3-Pyridyl)acrylic acid3-(Pyridin-3-yl)acrylic acid(E)-3-(pyridin-3-yl)acrylic acid3-Pyridineacrylic acid3-Pyridylacrylic acid(2E)-3-(pyridin-3-yl)prop-2-enoic acid(E)-3-pyridin-3-ylprop-2-enoic acid(2E)-3-(3-Pyridinyl)-2-propenoic acid3-(pyridin-3-yl)prop-2-enoic acidMFCD00006410

名称をさらに表示

AKOS AUF2066RARECHEM BK HC S246B-(3-PYRIDYL)ACRYLIC ACID3-(3-Pyridine)acrylic acidTrans pyridyl acrylic acid3-PYRIDIN-3-YL-ACRYLIC ACID(E)-3-PYRID-3YL)ACRYLIC ACIDtrans-3-Pyridineacrylic acid.

(2E)-3-pyridin-3-ylacrylic acidtrans-3-(3-Pyridyl)acrylicacidVUVORVXMOLQFMO-ONEGZZNKSA-2-Propenoic acid, 3-(3-pyridinyl)-EN300-3214053-pyridin-3-ylacrylic acid3-(3-Pyridyl)propenoic acid(2E)-3-(3-pyridyl)prop-2-enoic acid

データベース識別子

CAS: 1126-74-5、19337-97-4
PubChem CID: 776396
DTXSID: DTXSID701305000
ChEMBL: CHEMBL1771759
EC Number: 606-291-6、952-021-8
Nikkaji: J1.100.544F、J122H

物性

構造計算による物性

XLogP: 0.8
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: 165

実験および物理化学的性質

Solubility>22.4 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 232 · 232-235 °C (dec.)(lit.)
沸点: 307.6 · 307.6±17.0 °C(Predicted)
比重(密度): 1.261 · 1.261±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 3.13 · 3.13±0.10(Predicted)
外見: powder
色: White
BRN: 113290 · 113290
InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
SMILES: C(O)(=O)/C=C/C1=CC=CN=C1
CAS データベース: 19337 · 19337-97-4(CAS DataBase Reference)

化学的性質

化学的特性white to off-white solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 65 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.

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

F: 10
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用trans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.

一般的な説明trans-3-(3-Pyridyl)acrylic acid, a bifunctional ligand with both hard and soft coordination sites, is mainly used in constructing heterometallic complexes.