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外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐 | 6118-51-0

外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐
4,10-Dioxatricyclo5.2. 1.02.6dec-8-ene-3,5-dione
6118-51-0
C8H6O4
166.130842685699
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐结构式
87569650
名称和标识符
MDL MFCD00151506
InChIKey QQYNRBAAQFZCLF-FBXFSONDSA-N
Inchi 1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+
SMILES O=C1OC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]12)O3
BRN 10355
别名信息
- 中文别名 -
  • 外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐
  • exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic Anhydride 外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐
  • EXO-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐
  • exo-7-氧杂二环[2.2.1]庚基-5-烯-2,3-二羧酸酐
  • 氧杂酸酐
  • 单甲基顺-5-降冰片烯-内-2,3-二羧酸
  • 外型-7-氧杂二环[2.2.1]庚基-5-烯-2,3-二羧酸酐
  • 7-氧代二环并[2.2.1]庚-5-烯-2,3-二甲酸酐
  • EXO-7-氧杂二环[2.2.1]庚基-5-烯-2,3-二羧酸酐, 98+%
  • 外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐, 98+%
  • 6-环氧-1
  • 6-四氢邻苯二甲酸酐
  • 外-3
- 英文别名 -
  • (3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
  • 5,6-Dehydronorcantharidin
  • exo-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride
  • 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic Anhydride
  • anhydride of rel-(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
  • exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride
  • (1R,2R,6R,7R)-4,10-Dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
  • EXO-7-OXABICYCLO[2.2.1]HEPTENE-2,3-DICARBOXYLIC ANHYDRIDE
  • EXO-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLIC ANHYDRIDE
  • EXO-3,6-EPOXY-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDE
  • 3a-alpha,4-beta,7-beta,7a-alpha-tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
  • 4,7-epoxyisobenzofuran-1,3-dione,3a,4,7,7a-tetrahydro-,(3a-alpha,4-beta,7-bet
  • 7a-alpha)-
  • EXO-3,6-EPOXY-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDE 98+%
  • EXO-3,6-EPOXY-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDE 97%
  • 6766-44-5
  • MFCD00077442
  • 4,10-dioxatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
  • FT-0626377
  • 1,4-Epoxycyclohex-5-ene-2,3-dicarboxylic anhydride
  • 4,10-Dioxa-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
  • 7-Oxabicyclo[2,2,1]hept-5-ene-2,3-dicarboxylic anhydride
  • CS-0155623
  • 5426-09-5
  • 3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
  • NSC14002
  • 4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
  • 3a,4,7,7a-tetrahydro-4,7-epoxy-1,3-isobenzofurandione
  • NSC-144085
  • NSC190418
  • AI3-32678
  • FT-0614775
  • SY036315
  • DTXSID40863535
  • 3,6-Endoxo-delta'-tetrahydrophthalic anhydride
  • 4,10-dioxatricyclo[5.2.1.0,2,6]dec-8-ene-3,5-dione
  • 7-oxabicyclo [2.2.1]hept-2-ene-5,6-dicarboxylic acid anhydride
  • NSC-61997
  • NSC 144085
  • CHEMBL273883
  • SCHEMBL236916
  • NSC-190418
  • D93473
  • 7-Oxabicyclo[2.2.1]hept-5-ene-2, exo-
  • F15346
  • Z57663909
  • exo-7-Oxabicyclo(2.2.1)-5-heptene-2,3-dicarboxylic anhydride
  • 3a-alpha,4-beta,7-beta,7a-alpha-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
  • 4,3-dione, 3a,4,7,7a-tetrahydro-
  • 7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic anhydride
  • A833080
  • NSC-14002
  • 4,10-Dioxatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
  • NSC 14002
  • AKOS000121391
  • EINECS 226-570-2
  • NSC 231495
  • LS-13403
  • NSC144085
  • 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-,(3aR,4R,7S,7aS)-rel-
  • 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)-
  • 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-
  • FT-0621476
  • MFCD00151506
  • HY-W102981
  • NSC61997
  • 4,10-dioxatricyclo[5.2.1.0,dec-8-ene-3,5-dione
  • 3,2,3,6-tetrahydrophthalic anhydride
  • 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride
  • NSC-231495
  • E0392
  • NSC 61997
  • 3,6-Endoxo-1,2,3,6-tetrahydrophthalic anhydride
  • 3,6-Endoxo-.delta.'-tetrahydrophthalic anhydride
  • 7-Oxabicyclo(2.2.1)-5-heptene-2,3-dicarboxylic anhydride
  • AI 3-32678
  • EN300-18360
  • AMY25220
  • 6118-51-0
  • BDBM50289212
  • NSC231495
  • 7-Oxabicyclo[2.2.1]-5-heptene-2,3-dicarboxylic Anhydride
  • 3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride
  • 4,10-Dioxa-tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
  • 4,10-Dioxatri cyclo[5.2. 1.02.6]dec-8-ene-3,5-dione
  • 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aα,4β,7β,7aα)- (ZCI)
  • 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride, exo- (8CI)
  • rel-(3aR,4S,7R,7aS)-3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione (ACI)
  • (exo,exo)-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride
  • 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-exo-dicarboxylic anhydride
  • exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic acid anhydride
  • exo-5,6-Dehydronorcantharidin
  • exo-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid anhydride
  • exo-7-Oxanorbornene-2,3-dicarboxylic anhydride
  • exo-7-Oxanorbornene-5,6-dicarboxylic anhydride
  • exo-cis-3,6-Endoxo-Δ4-tetrahydrophthalic anhydride
物化性质
实验特性
LogP -0.36060
PSA 52.60000
折射率 1.583
水溶性 Hydrolyzes in water.
沸点 372℃ at 760 mmHg
熔点 118 ºC
闪点 172.2°C
颜色与性状 白色固体
溶解性 可水解
敏感性 Moisture Sensitive
密度 1.54
计算特性
精确分子量 166.02700
氢键供体数量 0
氢键受体数量 4
可旋转化学键数量 0
同位素质量 166.027
重原子数量 12
复杂度 278
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 4
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) -0.5
表面电荷 0
拓扑分子极性表面积 52.6
国际标准相关数据
EINECS MFCD00151506
海关数据
海关编码 2932999099
海关数据

中国海关编码:

2932999099

概述:

2932999099. 其他仅含氧杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途

Summary:

2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Synthesis and Antiproliferative Assay of Norcantharidin Derivatives in Cancer Cells
Tu, Guo Gang; Zhan, Jian Feng; Lv, Qiao Li; Wang, Jia Qi; Kuang, Bin Hai; et al, Medicinal Chemistry (Sharjah, 2014, 10(4), 376-381

合成路线:1 步

反应条件:
参考文献:
Tunable E-Z photoisomerization in α,β-peptide foldamers featuring multiple (E/Z)-3-aminoprop-2-enoic acid units
Marafon, Giulia; Crisma, Marco ; Moretto, Alessandro, Organic Letters, 2019, 21(11), 4182-4186

合成路线:1 步

反应条件:
参考文献:
Design and synthesis of disodium phosphate derivatives of norcantharidin
Zhou, Yue; Cai, Yu-chen; Zhang, Xue-jing; Wang, Zhi-xin; Xian, Li-jian; et al, Journal of Chinese Pharmaceutical Sciences, 2006, 15(1), 28-32

合成路线:1 步

反应条件:
参考文献:
Inverse Electron-Demand Diels-Alder Bioconjugation Reactions Using 7-Oxanorbornenes as Dienophiles
Agramunt, Jordi ; Ginesi, Rebecca; Pedroso, Enrique ; Grandas, Anna, Journal of Organic Chemistry, 2020, 85(10), 6593-6604

合成路线:1 步

反应条件:
参考文献:
A simple route for the synthesis of novel norcantharimide derivatives via acidolysis with hydrochloric acid(gas)
Koese, Aytekin, Journal of Heterocyclic Chemistry, 2021, 58(5), 1171-1178

合成路线:1 步

反应条件:
参考文献:
A new synthon for the synthesis of aminoinositol derivatives
Cokol, Nalan Korkmaz; Kaya, Serdal; Balci, Metin, Tetrahedron Letters, 2017, 58(28), 2732-2735

合成路线:1 步

反应条件:
参考文献:
Synthesis and anticancer activity evaluation of new isoindole analogues
Kose, Aytekin; Bal, Yildiz; Kishali, Nurhan H.; Sanli-Mohamed, Gulsah; Kara, Yunus, Medicinal Chemistry Research, 2017, 26(4), 779-786

合成路线:1 步

反应条件:
参考文献:
Synthesis, spectroscopic characterizations of novel norcantharimides, their ADME properties and docking studies against COVID-19 Mpr°
Oezkan, Hamdi; Adem, Sevki, ChemistrySelect, 2020, 5(18), 5422-5428

合成路线:1 步

反应条件:
参考文献:
Synthesis and characterization of a renewable polyester containing oxabicyclic dicarboxylate derived from furfural
Tachibana, Yuya; Yamahata, Masayuki; Kasuya, Ken-ichi, Green Chemistry, 2013, 15(5), 1318-1325

合成路线:1 步

反应条件:
参考文献:
Synthesis and Aqueous Ring Opening Metathesis Polymerization of 7-Oxanorbornene Derivatives
Lu, Shui-Yu, 1991, , ,

合成路线:1 步

反应条件:
参考文献:
Renewable production of phthalic anhydride from biomass-derived furan and maleic anhydride
Mahmoud, Eyas; Watson, Donald A.; Lobo, Raul F., Green Chemistry, 2014, 16(1), 167-175

合成路线:1 步

反应条件:
参考文献:
Modified norcantharidins synthesis, protein phosphatases 1 and 2A inhibition, and anticancer activity
Hart, Matthew E.; Chamberlin, A. Richard; Walkom, Cecilia; Sakoff, Jennette A.; McCluskey, Adam, Bioorganic & Medicinal Chemistry Letters, 2004, 14(8), 1969-1973

合成路线:1 步

反应条件:
参考文献:
Synthesis and Verification of Biobased Terephthalic Acid from Furfural
Tachibana, Yuya; Kimura, Saori; Kasuya, Ken-ichi, Scientific Reports, 2015, 5,

合成路线:1 步

反应条件:
参考文献:
Versatile Synthesis of rac- and meso-Hydroxymethyl Cyclohexenoids Containing Phenyl Groups: α-/β-Glucosidase Activities, Inhibition Kinetics and Molecular Docking Studies
Sevmezler, Sedat; Col, Suemeyye; Emirik, Mustafa; Ceylan, Davut; Baran, Arif, European Journal of Organic Chemistry, 2022, 2022(13),

合成路线:1 步

反应条件:
参考文献:
Substituted Phthalic Anhydrides from Biobased Furanics: A New Approach to Renewable Aromatics
Thiyagarajan, Shanmugam; Genuino, Homer C.; Sliwa, Michal; van der Waal, Jan C.; de Jong, Ed; et al, ChemSusChem, 2015, 8(18), 3052-3056

合成路线:1 步

反应条件:
参考文献:
Cantharidin analogues: synthesis and evaluation of growth inhibition in a panel of selected tumour cell lines
McCluskey, Adam; Ackland, Stephen P.; Bowyer, Michael C.; Baldwin, Monique L.; Garner, James; et al, Bioorganic Chemistry, 2003, 31(1), 68-79
专业数据库参考
PubChemId 87569650
参考资料
Reaxys RN 162153
Beilstein 19(2)181
化合物详情(旧版)

SMILES

O=C1[C@H]2[C@@H](C(=O)O1)C3OC2C=C3

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