883-92-1 (6-氯-2-氧代-2H-苯并吡喃-3-羧酸,6-Chloro-2-oxo-2H-chromene-3-carboxylic acid)

CAS号:
883-92-1
中文名称:
6-氯-2-氧代-2H-苯并吡喃-3-羧酸
英文名称:
6-Chloro-2-oxo-2H-chromene-3-carboxylic acid
分子式:
C10H5ClO4
分子量:
224.59730219841

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)名称与标识符

名称

中文别名:
6-氯-2-氧代-2H-苯并吡喃-3-羧酸;6-氯-2-氧代-2氢-苯并吡喃-3-甲酸;6-氯-2-氧代-2H-1-苯并吡喃-3-羧酸;6-氯-2-氧代-2H-苯并吡喃-3-甲酸;
英文别名:
6-Chloro-2-oxo-2H-chromene-3-carboxylic acid;TIMTEC-BB SBB004435;ART-CHEM-BB B013962;CHEMBRDG-BB 3013962;6-chloro-2-oxo-2H-chromene-3-carboxylic acid(SALTDATA: FREE);2H-1-Benzopyran-3-carboxylicacid, 6-chloro-2-oxo-;6-chloro-2-oxo-2H-1-Benzopyran-3-carboxylic acid;6-chloro-2-oxochromene-3-carboxylic acid;3-carboxy-6-chlorocoumarin;6-chloro-3-hydroxycarbonyl-2-oxo-2H-1-benzopyran;6-chlorocoumarin-3-carboxylic acid;6-Chloro-2-oxo-2H-1-benzopyran-3-carboxylic acid (ACI);NSC 115552;SMR000060080;MFCD00991129;BBL014105;Z56763791;J-518535;DB-077274;Oprea1_738577;Maybridge4_003184;NSC-115552;SCHEMBL9068782;AKOS000293134;EN300-128771;883-92-1;DTXSID50297327;BDBM50259855;STK412044;NCGC00176119-01;ALBB-000265;MLS000055564;CHEMBL1414071;HMS1530A16;NSC115552;NCGC00040431-02;Oprea1_725001;FOEGEQQPOKZIAB-UHFFFAOYSA-N;BRD-K84372073-001-01-7;CS-0116983;HMS2458C15;BS-4325;

标识符

MDL:
MFCD00991129
InChIKey:
FOEGEQQPOKZIAB-UHFFFAOYSA-N
Inchi:
1S/C10H5ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
SMILES:
O=C(C1C(=O)OC2C(=CC(=CC=2)Cl)C=1)O

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)物化性质

实验特性

  • LogP : 2.14460
  • PSA : 67.51000
  • 沸点 : 426.5°C at 760 mmHg
  • 熔点 : 214-215℃
  • 蒸气压 : 0.0±1.1 mmHg at 25°C
  • 闪点 : 211.7°C
  • 密度 : 1.612

计算特性

  • 精确分子量 : 223.98800
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 1
  • 同位素质量 : 223.988
  • 重原子数量 : 15
  • 复杂度 : 336
  • 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 : 0
  • 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) : 2.8
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 63.6A^2

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)国际标准相关数据

EINECS:

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)海关数据

海关编码:
2932209090
海关数据:

中国海关编码:

2932209090

概述:

2932209090. 其他内酯. 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:

2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)推荐厂家 更多厂家(11)

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)合成路线

合成路线:1 步
反应条件:
参考文献:
Room Temperature One-Pot Green Synthesis of Coumarin-3-carboxylic Acids in Water: A Practical Method for the Large-Scale Synthesis
Brahmachari, Goutam, ACS Sustainable Chemistry & Engineering, 2015, 3(9), 2350-2358
合成路线:1 步
反应条件:
参考文献:
Synthesis of xanthene and coumarin derivatives in water by using β-Cyclodextrin
Kamat, Siddharth R. ; et al, Research on Chemical Intermediates, 2021, 47(3), 911-924
合成路线:1 步
反应条件:
参考文献:
Aqueous Extract of Acacia concinna Pods: An Efficient Surfactant Type Catalyst for Synthesis of 3-Carboxycoumarins and Cinnamic Acids via Knoevenagel Condensation
Chavan, Hemant V.; et al, ACS Sustainable Chemistry & Engineering, 2013, 1(8), 929-936
合成路线:1 步
反应条件:
参考文献:
Synthesis, characterization and antimicrobial activity of a series of substituted coumarin-3-carboxylato silver(I) complexes
Creaven, Bernadette S.; et al, Inorganica Chimica Acta, 2006, 359(12), 3976-3984
合成路线:1 步
反应条件:
参考文献:
Synthesis of coumarin-3-O-acylisoureas by dicyclohexylcarbodiimide
Bonsignore, Leonardo; et al, Journal of Heterocyclic Chemistry, 1995, 32(2), 573-7
合成路线:1 步
反应条件:
参考文献:
Biological evaluation of coumarin derivatives as mushroom tyrosinase inhibitors
Liu, Jinbing; et al, Food Chemistry, 2012, 135(4), 2872-2878
合成路线:1 步
反应条件:
参考文献:
Discovery of 2H-Chromen-2-one Derivatives as G Protein-Coupled Receptor-35 Agonists
Wei, Lai; et al, Journal of Medicinal Chemistry, 2017, 60(1), 362-372
合成路线:1 步
反应条件:
参考文献:
A Practical Synthesis of 3-Functionalized Coumarins from o-Cresols and Active Methylene Compounds under Metal and Catalyst-Free Conditions Using tert-Butyl Hydrogen Peroxide
Chauhan, Swati; et al, ChemistrySelect, 2020, 5(29), 9030-9033
合成路线:1 步
反应条件:
参考文献:
Synthesis of 5-arylidene-2,2-dimethyl-1,3-dioxane-4,6-diones and coumarin-3-carboxylic acids via reaction of nitrones and Meldrum's acid
Kumar, Dhruva; et al, Indian Journal of Chemistry, 2013, (8), 1157-1160
合成路线:1 步
反应条件:
参考文献:
One-pot synthesis of 3-carboxycoumarins via consecutive Knoevenagel and Pinner reactions in water
Fringuelli, Francesco; et al, Synthesis, 2003, (15), 2331-2334
合成路线:1 步
反应条件:
参考文献:
Design and synthesis of novel vitamin D-coumarin hybrids using microwave irradiation
Zhang, Hengrui; et al, Journal of Chemical Research, 2017, 41(12), 684-687
合成路线:2 步
反应条件:
参考文献:
A Ru(II)-catalyzed C-H activation and annulation cascade for the construction of highly coumarin-fused benzo[a]quinolizin-4-ones and pyridin-2-ones
Wang, Jing; et al, Organic Chemistry Frontiers, 2023, 10(11), 2680-2687
合成路线:2 步
反应条件:
参考文献:
Design, synthesis and biological evaluation of coumarin-based N-hydroxycinnamamide derivatives as novel histone deacetylase inhibitors with anticancer activities
Ding, Jiaoli; et al, Bioorganic Chemistry, 2020, 101,
合成路线:1 步
反应条件:
参考文献:
Novel coumarin-thiazolyl ester derivatives as potential DNA gyrase Inhibitors: Design, synthesis, and antibacterial activity
Liu, Hao; et al, Bioorganic Chemistry, 2020, 100,
合成路线:1 步
参考文献:
Decarboxylative, trienamine mediated cycloaddition for the synthesis of 3,4-dihydrocoumarin derivatives
Albrecht, Anna; et al, Organic & Biomolecular Chemistry, 2019, 17(17), 4238-4242
合成路线:1 步
参考文献:
Dearomatizative and Decarboxylative Reaction Cascade in the Aminocatalytic Synthesis of 3,4-Dihydrocoumarins
Bojanowski, Jan; et al, Asian Journal of Organic Chemistry, 2019, 8(6), 844-848
合成路线:3 步
反应条件:
参考文献:
Inhibition of monoamine oxidases by coumarin-3-acyl derivatives: biological activity and computational study
Chimenti, Franco; et al, Bioorganic & Medicinal Chemistry Letters, 2004, 14(14), 3697-3703
合成路线:1 步
反应条件:
参考文献:
Inhibition of monoamine oxidases by coumarin-3-acyl derivatives: biological activity and computational study
Chimenti, Franco; et al, Bioorganic & Medicinal Chemistry Letters, 2004, 14(14), 3697-3703
合成路线:2 步
反应条件:
参考文献:
Biological evaluation of coumarin derivatives as mushroom tyrosinase inhibitors
Liu, Jinbing; et al, Food Chemistry, 2012, 135(4), 2872-2878
合成路线:2 步
反应条件:
参考文献:
Evaluation of novel N'-(3-hydroxybenzoyl)-2-oxo-2H-chromene-3-carbohydrazide derivatives as potential HIV-1 integrase inhibitors
Jesumoroti, Omobolanle J.; et al, MedChemComm, 2019, 10(1), 80-88
合成路线:2 步
反应条件:
参考文献:
Design and synthesis of novel vitamin D-coumarin hybrids using microwave irradiation
Zhang, Hengrui; et al, Journal of Chemical Research, 2017, 41(12), 684-687
合成路线:2 步
反应条件:
参考文献:
One-pot synthesis of 3-carboxycoumarins via consecutive Knoevenagel and Pinner reactions in water
Fringuelli, Francesco; et al, Synthesis, 2003, (15), 2331-2334

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)相关文献

6-氯-2-氧代-2H-苯并吡喃-3-羧酸(883-92-1)参考资料

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