CAS: 4442-53-9; 2,3-Dihydrobenzo[b][1,4]Dioxine-5-Carboxylic Acid

该化合物是一种多用途有机化合物,其特点是芳香结构和箱式酸功能组,在化学合成方面有很大的优势,特别是在制药和精美化学品方面,其独特的芳香和酸性能使得能够有效地参与各种反应,包括酯化,恐吓和核糖分泌添加,使其成为生物活性分子合成中有价值的中间体.

英文名称2,3-Dihydrobenzo[b][1,4]Dioxine-5-Carboxylic Acid
中文名称2,3-二氢-1,4-苯并二烷-5-羧酸
IUPAC名称2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid
其它别名1,4-苯并二氧六环-5-甲酸; 23二氢14苯并二氧杂环5甲酸; 2,3-Ethylenedioxybenzoic Acid
CAS编号4442-53-9
MFCD编号:MFCD00239415
EINECS号:224-670-0
FDA UNII编号:1MM53EOJ8A
分子式:C9H8O4
分子量:180.16
产品CID: 1452466
产品分类有机原料→分子砌块→芳杂环类化合物→苯并二氧六环类化合物

相似结构搜索
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)…
计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数1.0

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
严重眼刺激类别2A
警示词Warning(警告)
危险描述H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
防范说明P261-P264-P271-P280-P302+P352
UN编号NONH for all modes of transport
危险品标志Xi
风险等级Irritant
安全声明26-36-37/39-36/37/38
危险类别码36/37/38
WGK Germany3

欧盟法规

ECHA物质C&L通报REACH预注册

上下游产品

合成工艺路线路线简述

苯甲酸,二羟基-置于硫酸,Potassium Carbonate,Lithium Hydroxide体系中,用水,N,N-二甲基甲酰胺作为反应溶剂,化学反应 24.0H,反应生成 2,3-二氢-1,4-苯并二烷-5-羧酸
参考文献:2,3-二氢苯并[b][1,4]二恶英-5-甲酰胺和3-氧代-3,4-二氢苯并[b][1,4]恶嗪-8-甲酰胺衍生物作为parp1抑制剂的合成.
标题:2,3-二氢苯并[b][1,4]二恶英-5-甲酰胺和3-氧代-3,4-二氢苯并[b][1,4]恶嗪-8-甲酰胺衍生物作为parp1抑制剂的合成.
摘要:聚(adp-核糖)聚合酶 1 (Parp1) 是一种广泛探索的抗癌药物靶点,在单链 Dna 断裂修复过程中发挥着重要作用.使用 Parp1-苯并咪唑-4-甲酰胺晶体结构和药效团模型对 Maybridge 小分子文库进行高通量虚拟筛选 (Htvs),鉴定出 11 种化合物.使用重组 Parp1 酶测定法评估这些化合物,从而获得三种 Parp1 抑制剂:3 (Ic 50 = 12 μm),4 (Ic 50 = 5.8 μm) 和10 (Ic 50 = 0.88 μm).化合物4(2,3-Dihydro-1,4-Benzodioxine-5-Carboxamide) 被选为先导化合物,并对其进行了进一步的化学修饰,包括类似物合成和支架跳跃.这些努力导致了 (Z)-2-(4-Hydroxybenzylidene)-3-Oxo-3,4-Dihydro-2 H-Benzo[B][1,4]O
DOI:10.1016/j.Bioorg.2020.104075

海关参考信息

2905310000-1,2-乙二醇
2906210000-苄醇
2907210001-间苯二酚
2912110000-甲醛
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-2012115907-A1
优先权日:2009-04-24
标题 :Novel compounds as inhibitors of renin
发明人：THOMBARE PRAVAIN; DESAI JIGAR; JAIN MUKUL R
权利人:THOMBARE PRAVAIN; DESAI JIGAR; JAIN MUKUL R; CADILA HEALTHCARE LTD
摘要:The present invention relates to novel renin inhibitors of general formula (1), novel intermediates involved in their synthesis, their pharmaceutically acceptable salts and pharmaceutical compositions containing them. The present invention also relates to a process of preparing compounds of general formula (1), their tautomeric forms, their pharmaceutically acceptable salts, pharmaceutical compositions containing them, and novel intermediates involved in their synthesis.

专利号:WO-2013084241-A1
优先权日:2011-12-09
标题:Compounds as inhibitors of renin
发明人：THOMBARE PRAVIN S; DESAI JIGAR N
权利人:CADILA HEALTHCARE LTD; THOMBARE PRAVIN S; DESAI JIGAR N
摘要:The present invention relates to novel renin inhibitors of general formula (1), novel intermediates involved in their synthesis, their pharmaceutically acceptable salts and pharmaceutical compositions containing them. The present invention also relates to processes for preparing compounds of general formula (1), their tautomeric forms, their pharmaceutically acceptable salts, pharmaceutical compositions containing them, and novel intermediates involved in their synthesis.

专利号:RU-2124512-C1
优先权日:1991-09-14
标题 :Heterocyclic compounds as antagonists of 5-ht4 receptors, method of synthesis, pharmaceutical composition