3,4,5-トリアセトキシ安息香酸

Benzoic acid, 3,4,5-tris(acetyloxy)-

HCID 95088CAS 6635-24-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)Oc1cc(C(=O)O)cc(OC(C)=O)c1OC(C)=O
InChIKey: BJCGLAAQSUGMKB-UHFFFAOYSA-N
分子式: C13H12O8
平均分子量: 296.23 g/mol
単同位体質量: 296.05321734

概要

Benzoic acid, 3,4,5-tris(acetyloxy)- has been reported in Alchornea glandulosa with data available.

名称と識別子

優先名称: Benzoic acid, 3,4,5-tris(acetyloxy)-
IUPAC: 3,4,5-triacetyloxybenzoic acid
現地名: 3,4,5-トリアセトキシ安息香酸
英語名: 3,4,5-TRIACETOXYBENZOIC ACID
分子式: C13H12O8
分子量: 296.23

名称と別名

3,4,5-tris(acetyloxy)benzoic acidBenzoic acid, 3,4,5-tris(acetyloxy)-NSC 49173NSC 16959DTXSID40216562RefChem:565704DTXCID70139053886-165-7InChI=1/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,186635-24-13,4,5-triacetoxybenzoic acid3,4,5-triacetyloxybenzoic acid

名称をさらに表示

3,4,5-トリアセトキシ安息香酸3,4,5-トリス(アセチルオキシ)安息香酸RARECHEM AL BE 04883,4,5-TRIACETOXYBENZOIC ACID 97%

GALLIC ACID TRIACETATEMFCD00017226NSC-16959NSC-49173Benzoic acid,3,4,5-tris(acetyloxy)-C13H12O83,4,5-Triacetoxybenzoic Acid; 3,4,5-Triacetyloxybenzoic Acid;Triacetylgallussaure

データベース識別子

CAS: 6635-24-1
PubChem CID: 95088
DTXSID: DTXSID40216562
ChEMBL: CHEMBL505054
UNII: 2TPZ8W7SN9
EC Number: 886-165-7
Nikkaji: J308.082J

物性

構造計算による物性

XLogP: 0.7
極性表面積: 116 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 7
重原子数: 21
形式電荷: 0
複雑度: 417

物理化学的性質

融点: 171 · 171-172 °C
沸点: 468.3 · 468.3±45.0 °C(Predicted)
比重(密度): 1.378 · 1.378±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.53 · 3.53±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): 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 2 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 CategoriesAcute Tox. 4 (66.7%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用3,4,5-tris(Acetyloxy)benzoic Acid is used in the preparation of Gallic Acid(G188978) which is a number of cellular effects including apoptosis and inhibits the growth of calf pulmonary arterial endothelial cell (CPAEC);Also, it is a polyphenol widely found in numerous fruits and vegetables that has been reported to exert anticancer effects, including apoptosis, against cancer cell lines.