3,4,5-トリアセトキシ安息香酸

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 0488 · GALLIC ACID TRIACETATE · 3,4,5-TRIACETOXYBENZOIC ACID · 3,4,5-TRIACETOXYBENZOIC ACID 97% · 3,4,5-Tris(acetyloxy)benzoic acid · Benzoic acid,3,4,5-tris(acetyloxy)-

https://huagongshe.com/ja/chemical/95088

識別子と物理属性

CAS No.	6635-24-1
分子式	C13H12O8
平均分子量	296.23 g/mol
単同位体質量	296.05321734 g/mol
SMILES	CC(=O)Oc1cc(C(=O)O)cc(OC(C)=O)c1OC(C)=O
InChIKey	BJCGLAAQSUGMKB-UHFFFAOYSA-N
PubChem CID	95088
ChEMBL	CHEMBL505054
EC No.	886-165-7
DTXSID	DTXSID40216562
現地名	3,4,5-トリアセトキシ安息香酸

化学・物理的性質

XLogP	0.7
極性表面積	116
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
融点	171-172 °C
沸点	468.3±45.0 °C(Predicted)
密度	1.378±0.06 g/cm3(Predicted)
貯蔵条件	Sealed in dry,Room Temperature
pKa（酸解離定数）	3.53±0.10(Predicted)

安全性と法規制

GHS 分類	WarningH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (66.7%)
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

用途

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.