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5-甲基-1,3,4-恶二唑-2-羧酸钾 | 888504-28-7

5-甲基-1,3,4-恶二唑-2-羧酸钾
5-methyl-1,3,4-oxadiazole-2-carboxylic acid;potassium salt
888504-28-7
C4H4KN2O3
167.184461593628
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:5-甲基-1,3,4-恶二唑-2-羧酸钾结构式
24820502
名称和标识符
MDL MFCD08060085
InChIKey PYKIGFHZXPMVQL-UHFFFAOYSA-N
Inchi 1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);
SMILES [K].O=C(C1OC(C)=NN=1)O
别名信息
- 中文别名 -
  • 5-甲基-1,3,4-恶二唑-2-羧酸钾
  • 5-甲基-1,3,4-恶二唑-2-甲酸钾
  • 5-甲基-1,3,4-噁二唑-2-羧酸钾
  • 5-甲基-1,3,4-恶二唑-2-羧酸钾,5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium
  • 甲基-1,3,4-恶二唑-2-羧酸钾
  • 雷特格韦中间体
  • 恶二唑钾盐
  • 5-甲基-1,3,4-氧杂二唑-2-羧酸
- 英文别名 -
  • Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
  • 5-Methyl-
  • 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
  • 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt
  • 5-Methyl-1,3,4-oxadi
  • C4H3KN2O3
  • 5-Methyl-1,3,4-oxadiazole-2-carboxylate,potassium salt
  • 5-methyl-1,3,4-oxadiazole-2-carboxylic acid(SALTDATA: FREE)
  • Oxadiazole Potassim Salt
  • 5-Methyl-1,3,4-oxadiazole-2-carboxylic Acid Potassium Salt
  • 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid potassium salt
  • 5-methyl-1,3,4-oxadiazole-2-carboxylic acid
  • potassium salt
  • 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (9CI)
  • 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium
  • 5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
  • Potassium
  • 5-methyl-1,3,4-oxadiazole-2-carboxylate
物化性质
实验特性
LogP -0.00090
PSA 65.22000
颜色与性状 White to Yellow Solid
计算特性
精确分子量 165.97800
氢键供体数量 0
氢键受体数量 5
可旋转化学键数量 1
重原子数量 10
复杂度 132
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 2
疏水参数计算参考值(XlogP)
互变异构体数量
表面电荷 0
海关数据
海关编码 2934999090
海关数据

中国海关编码:

2934999090

概述:

2934999090. 其他杂环化合物. 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:

2934999090. other heterocyclic compounds. 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:
Improved synthesis of raltegravir
Guo, Diliang; Liu, Guannan; Li, Jian; Zhou, Yu; Xu, Jinyi; et al, Zhongguo Yaoke Daxue Xuebao, 2009, 40(4), 297-301

合成路线:1 步

反应条件:
参考文献:
Identification, Synthesis, and Strategy For Minimization of Potential Impurities Observed In Raltegravir Potassium Drug Substance
Patil, Gulabrao D.; Kshirsagar, Siddheshwar W.; Shinde, Shivnath B.; Patil, Pankaj S.; Deshpande, Mangesh S.; et al, Organic Process Research & Development, 2012, 16(8), 1422-1429

合成路线:1 步

反应条件:
参考文献:
Development of a Second-Generation, Highly Efficient Manufacturing Route for the HIV Integrase Inhibitor Raltegravir Potassium
Humphrey, Guy R.; Pye, Philip J.; Zhong, Yong-Li; Angelaud, Remy; Askin, David; et al, Organic Process Research & Development, 2011, 15(1), 73-83

合成路线:1 步

反应条件:
参考文献:
Hydroxyl may not be indispensable for raltegravir: Design, synthesis and SAR Studies of raltegravir derivatives as HIV-1 inhibitors
Wang, Ziwen; Wang, Mingxiao; Yao, Xue; Li, Yue; Qiao, Wentao; et al, European Journal of Medicinal Chemistry, 2012, 50, 361-369

合成路线:1 步

反应条件:
参考文献:
Crystalline forms of N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide intermediates
Anonymous, IP.com Journal, 2014, 14, 1-6

合成路线:1 步

反应条件:
参考文献:
Process for preparation of 5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
Anonymous, IP.com Journal, 2014, 14, 1-2

合成路线:1 步

反应条件:
参考文献:
Processes for preparing intermediates of n-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide potassium salt
Anonymous, IP.com Journal, 2014, 14, 1-4
专业数据库参考
PubChemId 24820502
参考资料
Reaxys RN 14557884
5-甲基-1,3,4-恶二唑-2-羧酸钾推荐生产厂家
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