4-ヒドロキシ-1,3-イソベンゾフランジオン

3-Hydroxyphthalic anhydride

HCID 96580CAS 37418-88-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1OC(=O)c2c(O)cccc21
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
分子式: C8H4O4
平均分子量: 164.11 g/mol
単同位体質量: 164.0109586

名称と識別子

優先名称: 3-Hydroxyphthalic anhydride
IUPAC: 4-hydroxy-2-benzofuran-1,3-dione
現地名: 4-ヒドロキシ-1,3-イソベンゾフランジオン
英語名: 3-Hydroxyphthalic anhydride
分子式: C8H4O4
分子量: 164.12

名称と別名

3-Hydroxyphthalic anhydride37418-88-53-Hydroxyphthalic acid anhydride1,3-Isobenzofurandione, 4-hydroxy-Phthalic anhydride, 3-hydroxy-RT7FSX9YBDNSC-80858DTXSID101908603-HP anhydrideRefChem:94382DTXCID501133514-hydroxyisobenzofuran-1,3-dione

名称をさらに表示

3-ヒドロキシフタル酸無水物4-ヒドロキシ-1,3-イソベンゾフランジオン3-ヒドロキシ無水フタル酸4-ヒドロキシイソベンゾフラン-1,3-ジオン4-ヒドロキシ-1,3-ジヒドロ-2-ベンゾフラン-1,3-ジオンNsc 80858Brn 01357833-HydroxyphthaL3-hydroxy-phthalicanhydrid3-hydroxyphtalic anhydride4-hydroxy-3-isobenzofurandione

4-hydroxy-2-benzofuran-1,3-dione4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dioneMFCD000115574-HYDROXY-1,3-ISOBENZOFURANDIONE4-Hydroxy-isobenzofuran-1,3-dione3-Hydroxyphthalic anhydride treated .beta.-lactoglobulin from bovine wheyhydroxyphthalic anhydrideUNII-RT7FSX9YBD

データベース識別子

CAS: 37418-88-5
PubChem CID: 96580
DTXSID: DTXSID10190860
ChEMBL: CHEMBL2057864
UNII: RT7FSX9YBD
EC Number: 626-257-4
Nikkaji: J50.510B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 235

物理化学的性質

融点: 199 · 199-202 °C (lit.)
沸点: 365.4 · 365.4±25.0 °C(Predicted)
比重(密度): 1.624 · 1.624±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アセトニトリル（微量）、DMSO（微量）
酸解離定数(Pka): 6.25 · 6.25±0.20(Predicted)
外見: 粉
色: 白からベージュ
BRN: 135783 · 135783
安定性: 吸湿性
InChI: InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(O)=CC=C2)C(=O)O1
CAS データベース: 37418 · 37418-88-5(CAS DataBase Reference)

化学的性質

化学的特性Beige powder

安全と法規制

安全データ

F: 21
wgk: 3
rtecs: TI3300000
毒性: mouse,LD50,intravenous,75mg/kg (75mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08845,
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
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 · 3 件

用途有機合成原料。

説明3-Hydroxyphthalic anhydride: a valuable raw material for chemical industry and pharmaceutical research.Phthalic anhydride derivatives have been applied as plasticizers and heat-resistant polymers in the chemical industry. One of its derivatives is the 3-hydroxyphthalic anhydride (3-HPA), which exhibits a hydroxyl group substituent in position 3. 3-Hydroxyphthalic anhydride can be used as raw material for heat-resistant resins such as epoxy resins, polyesters, polyimides, etc., or as raw material for physiologically active substances such as medicines and pesticides. It has been shown that 3-HPA can serve as a raw material to obtain drugs with potential applications, such as anticancer, antimicrobial and in treating diabetes, herpes, and HIV[1].

使用3-Hydroxyphthalic Anhydride is used to synthesize 3-Hydroxyphthalic Anhydride-modified human serum albumin whichhas high potency as a microbicide for prevention of the sexual transmission of HIV. It is also used as a reagent in organicsynthesis of other compounds including that of inhibitors of NF-κB derived from thalidomide.