2-hydroxy-4-methyl-3,5-dinitro-benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-hydroxy-4-methyl-3,5-dinitro-benzoic acid
• 英文别名: 2-Hydroxy-4-methyl-3,5-dinitro-benzoesaeure；2-Hydroxy-4-methyl-3,5-dinitrobenzoic acid；2-hydroxy-4-methyl-3,5-dinitrobenzoic acid
• 化学式: C₈H₆N₂O₇
• 分子量: 242.145
• InChiKey: RETYNXIZDXSBKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  149
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-羟基-4-甲基-5-磺基苯甲酸 在 硫酸 、 硝酸 作用下， 生成 2-hydroxy-4-methyl-3,5-dinitro-benzoic acid 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Meldrum; Bamji, Journal of the Indian Chemical Society, 1936, vol. 13, p. 641,642

  摘要：

  DOI：

文献信息

• Benzothiazinone Derivatives and their Use as Antibacterial Agents
  申请人：Makarov A. Vadim

  公开号：US20090239851A1

  公开（公告）日：2009-09-24

  The present invention relates to novel benzothiazin derivatives and their use as antibacterial agents in infectious diseases of mammals (humans and animals) caused by bacteria, especially diseases like tuberculosis (TB) and leprosy caused by mycobacteria. The present invention aims at the generation of new compounds with activity against mycobacteria as potential new tuberculosis drugs to overcome problems concerning resistance and drug intolerance. The solution of the present invention is a compound of the formula I wherein R 1 and R 2 are, independently each from other, NO 2 , CN, CONR 7 R 8 , COOR 9 , CHO, halogen, NR 7 R 8 , SO 2 NR 7 R 8 , SR 9 , OCF 3 , mono-, di or trifluoromethyl; R 3 and R 4 are, independently each from other, H, a saturated or unsaturated, linear or branched aliphatic radical having 1-7 chain members, cycloalkyl having 3-6 carbon atoms, benzyl, SR 9 , OR 9 ; R 5 and R 6 are, independently each from other, a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-8 chain members, cycloalkyl having 3-6 carbon atoms, phenyl, or R 5 and R 6 together represent a bivalent radical —(CR 9 2 ) m —, or R 5 and R 6 together represent bivalent radicals: wherein m is 1-4, or represent bivalent radicals a saturated or unsaturated mono or polyheterocycles with heteroatoms N, S, O and substituted by (R 10 )x, wherein x is 1-4; R 7 , R 8 and R 9 are, independently each from other H or a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-7 chain members, mono-, di or trifluoromethyl, halogen, phenyl, or R 3 and R 4 together represent a bivalent radical —(CH 2 ) n — wherein n is 2-7; R 10 is H or a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-7 chain members, NO 2 , NR 7 R 8 , CN, CONR 7 R 8 , COOR 9 , CHO, halogen, SO 2 NR 7 R 8 , SR 9 , OR 9 , OCF 3 , mono-, di or trifluoromethyl, benzyl or phenyl.

  本发明涉及新型苯并噻唑衍生物及其在哺乳动物（人类和动物）由细菌引起的传染病中作为抗菌剂的用途，特别是像结核病（TB）和麻风病这样由分枝杆菌引起的疾病。本发明旨在生成具有抗分枝杆菌活性的新化合物，作为潜在的新型结核病药物，以克服抗药性和药物不耐受性问题。本发明的解决方案是化合物I的化合物式，其中R1和R2分别独立于其他，是NO2，CN，CONR7R8，COOR9，CHO，卤素，NR7R8，SO2NR7R8，SR9，OCF3，单，二或三氟甲基; R3和R4分别独立于其他，是H，具有1-7个链成员的饱和或不饱和，线性或支链脂肪基，具有3-6个碳原子的环烷基，苄基，SR9，OR9; R5和R6分别独立于其他，是具有1-8个链成员的饱和或不饱和，卤素化或未卤素化，线性或支链脂肪基，具有3-6个碳原子的环烷基，苯基，或R5和R6一起表示双价基团-（CR92）m-，或R5和R6一起表示双价基团：其中m为1-4，或表示具有杂原子N，S，O的饱和或不饱和的单环或多环杂环，并由（R10）x取代，其中x为1-4; R7，R8和R9分别独立于其他，是H或具有1-7个链成员的饱和或不饱和，卤素化或未卤素化，线性或支链脂肪基，单，二或三氟甲基，卤素，苯基，或R3和R4一起表示双价基团-（CH2）n-，其中n为2-7; R10是H或具有1-7个链成员的饱和或不饱和，卤素化或未卤素化，线性或支链脂肪基，NO2，NR7R8，CN，CONR7R8，COOR9，CHO，卤素，SO2NR7R8，SR9，OR9，OCF3，单，二或三氟甲基，苄基或苯基。
• New benzothiazinone derivative and its use as antibacterial agent
  申请人：Leibniz-Institut für Naturstoff-Forschung und Infektionsbiologie e.V. -Hans-Knöll-Institut- (HKI)

  公开号：EP2181998A1

  公开（公告）日：2010-05-05

  This invention relates to the compound 2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one, salts thereof, pharmaceutical compositions containing the same and its use in a method for therapeutic treatment of tuberculosis or leprosy.

  本发明涉及化合物 2-(2-甲基-1,4-二氧杂-8-氮杂螺[4.5]癸-8-基)-8-硝基-6-(三氟甲基)-1,3-苯并噻嗪-4-酮、其盐类、含有该化合物的药物组合物及其在结核病或麻风病治疗方法中的用途。
• NEW BENZOTHIAZINONE DERIVATIVES AND THEIR USE AS ANTIBACTERIAL AGENTS
  申请人：Leibniz Institute For Natural Product Research And Infection Biology E.V. Hans-Knöll-Institut (HKI)

  公开号：EP2029583A1

  公开（公告）日：2009-03-04
• New Benzothiazinone Derivatives and Their Use as Antibacterial Agents
  申请人：Makarov A. Vadim

  公开号：US20110160193A1

  公开（公告）日：2011-06-30

  The present invention relates to novel benzothiazinone derivatives and their use as antibacterial agents in infectious diseases of mammals (humans and animals) caused by bacteria, especially diseases like tuberculosis (TB) and leprosy caused by mycobacteria. The present invention aims at the generation of new compounds with activity against mycobacteria as potential new tuberculosis drugs to overcome problems concerning resistance and drug intolerance. The solution of the present invention is a compound of formula I wherein R 1 to R 6 are as defined in the specification.
• US7863268B2
  申请人：——

  公开号：US7863268B2

  公开（公告）日：2011-01-04