(3,4-Dichlor-phenylmercapto)-essigsaeure | 21248-51-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (3,4-Dichlor-phenylmercapto)-essigsaeure
• 英文别名: 3,4-Dichlorphenylthioessigsaeure；3,4-Dichlorphenylthioglycolsaeure；[(3,4-dichlorophenyl)thio]acetic acid；(3,4-dichloro-phenylsulfanyl)-acetic acid；S-(3.4-Dichlor-phenyl)-thioglykolsaeure；2-(3,4-dichlorophenyl)sulfanylacetic acid
• CAS: 21248-51-1
• 化学式: C₈H₆Cl₂O₂S
• mdl: MFCD00460413
• 分子量: 237.106
• InChiKey: KBDQNOMRWXPWIY-UHFFFAOYSA-N

物化性质

• 沸点：
  376.6±42.0 °C(Predicted)
• 密度：
  1.53±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3,4-Dichlor-phenylmercapto)-essigsaeure 在 劳森试剂 、 N-甲基吗啉 、 草酰氯 、 lithium hydroxide monohydrate 、 氨 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 56.0h， 生成 (S)-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)-2-(((3,4-dichlorophenyl)thio)methyl)thiazole-4-carboxamide
  参考文献：
  名称：

  Identification of BR102910 as a selective fibroblast activation protein (FAP) inhibitor

  摘要：

  DOI：

  10.1016/j.bmcl.2021.127846
• 作为产物：
  描述：

  氯乙酸叔丁酯 、 3,4-二氯苯硫酚 生成 (3,4-Dichlor-phenylmercapto)-essigsaeure
  参考文献：
  名称：

  不可逆酶抑制剂。195.来自5'-乙酸胸苷的Walker 256癌的胸苷激酶的抑制剂。

  摘要：

  DOI：

  10.1021/jm00279a016

文献信息

• Vinylpyrrolidinone cephalosporin derivatives
  申请人：Hoffman-La Roche Inc.

  公开号：US06294668B1

  公开（公告）日：2001-09-25

  The present invention relates to cephalosporin derivatives of the general formula where R1 is halogen, lower alkyl, phenyl, benzyl, styryl, naphthyl or heterocyclyl; the lower alkyl, phenyl, benzyl, styryl, naphthyl and heterocyclyl being optionally substituted by at least one of halogen, hydroxy, optionally substituted lower alkyl, optionally substituted lower alkoxy, optionally substituted phenyl, amino, lower alkylamino, di-lower alkylamino, carboxy, lower alkylcarboxy, carbamoyl or lower alkylcarbamoyl; R4, R5 independently are hydrogen, lower alkyl or phenyl; X is S, O, NH or CH2; n is 0,1 or 2; m is 0 or 1; s is 0 or 1; R2 is hydrogen, hydroxy, —CH2—CONHR6, lower alkyl-Qr, cycloalkyl-Qr, lower alkoxy, lower alkenyl, cycloalkenyl-Qr, lower alkynyl, aralkyl-Qr, aryl-Qr, aryloxy, aralkoxy, a heterocyclic ring or a heterocyclyl-Qr, the lower alkyl, cycloalkyl, lower alkoxy, lower alkenyl, cycloalkenyl, lower alkynyl, aralkyl, aryl, aryloxy, aralkoxy and the heterocyclic ring may be substituted with at least one group selected from carboxy, amino, nitro, cyano, —SO2NHR6, optionally fluoro substituted lower alkyl, lower alkoxy, hydroxy, halogen, —CONR6R7, —CH2CONR6R7, —N(R7)COOR8, R7CO—, R7OCO—, R7COO —, —C(R7R9)CO2R8, —C(R7R9)CONR7R10, wherein R6 is hydrogen, lower alkyl, cycloalkyl or aryl; R7 and R9 are independently hydrogen or lower alkyl; R8 is hydrogen, lower alkyl, lower alkenyl or a carboxylic acid protecting group; and R10 is hydrogen, &ohgr;hydroxy-alkyl, phenyl, naphthyl or heterocyclyl, the phenyl, naphthyl or heterocyclyl being unsubstituted or substituted with at least one of the groups of optionally protected hydroxy, halogen, optionally substituted lower alkyl or &ohgr;-hydroxyalkyl, optionally substituted lower alkoxy and/or cyano, or R7 and R10 form together group of formula Q is —CHR—, —CO— or —SO2—; r is 0 or 1; R is hydrogen or lower alkyl; and R3 is hydroxy, —O−, lower-alkoxy, or —OM and M represents an alkali metal; as well as readily hydrolyzable esters thereof, pharmaceutically acceptable salts of said compounds and hydrates of the compounds of formula I and of their esters and salts, as well as the preparation of such compounds, their use for the treatment of infectious diseases and pharmaceutical preparations containing such compounds.

  本发明涉及头孢菌素类化合物，其通式为R1为卤素、较低烷基、苯基、苄基、苯乙烯基、萘基或杂环基；所述较低烷基、苯基、苄基、苯乙烯基、萘基和杂环基可选择地被至少一种卤素、羟基、可选择地被取代的较低烷基、可选择地被取代的较低烷氧基、可选择地被取代的苯基、氨基、较低烷基氨基、二较低烷基氨基、羧基、较低烷基羧基、氨基甲酰基或较低烷基氨基甲酰基取代；R4、R5独立地为氢、较低烷基或苯基；X为S、O、NH或CH2；n为0、1或2；m为0或1；s为0或1；R2为氢、羟基、—CH2—CONHR6、较低烷基-Qr、环烷基-Qr、较低烷氧基、较低烯基、环烯基-Qr、较低炔基、芳基烷基-Qr、芳基-Qr、芳氧基、芳基烷氧基、杂环环或杂环基-Qr，所述较低烷基、环烷基、较低烷氧基、较低烯基、环烯基、较低炔基、芳基烷基、芳基、芳氧基、芳基烷氧基和杂环环可被至少一种羧基、氨基、硝基、氰基、—SO2NHR6、可选择地氟取代的较低烷基、较低烷氧基、羟基、卤素、—CONR6R7、—CH2CONR6R7、—N(R7)COOR8、R7CO—、R7OCO—、R7COO—、—C(R7R9)CO2R8、—C(R7R9)CONR7R10中的至少一种基团取代；其中R6为氢、较低烷基、环烷基或芳基；R7和R9独立地为氢或较低烷基；R8为氢、较低烷基、较低烯基或羧基保护基；R10为氢、ω-羟基烷基、苯基、萘基或杂环基，所述苯基、萘基或杂环基未取代或被至少一种可选择保护的羟基、卤素、可选择取代的较低烷基或ω-羟基烷基、可选择取代的较低烷氧基和/或氰基所取代，或R7和R10共同形成通式Q为—CHR—、—CO—或—SO2—；r为0或1；R为氢或较低烷基；R3为羟基、—O−、较低烷氧基或—OM，M代表碱金属；以及其可容易水解的酯类、所述化合物的药用盐和通式I化合物及其酯和盐的水合物的制备，以及这些化合物用于治疗传染病和含有这些化合物的药物制剂。
• Methods and compounds for inhibiting beta-amyloid peptide release and/or its synthesis
  申请人：——

  公开号：US20030229024A1

  公开（公告）日：2003-12-11

  Disclosed are compounds which inhibit &bgr;-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed pharmaceutical compositions comprising a compound which inhibits &bgr;-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

  本发明涉及一种抑制&bgr;-淀粉样肽释放和/或合成的化合物，因此具有治疗阿尔茨海默病的用途。还公开了药物组合物，包括抑制&bgr;-淀粉样肽释放和/或合成的化合物，以及使用这样的药物组合物进行预防和治疗阿尔茨海默病的方法。
• ARYLSULFANYL COMPOUNDS AND COMPOSITIONS FOR DELIVERING ACTIVE AGENTS
  申请人：Pusztay Stephen

  公开号：US20090258817A1

  公开（公告）日：2009-10-15

  Compounds and compositions for the delivery of active agents are provided. Methods of administration and preparation are also provided.

  提供用于传递活性剂的化合物和组合物。还提供了给药和制备方法。
• Bis-tetrazoylmethyl substituted cephalosporin antibiotics, their preparation and pharmaceutical formulations containing them
  申请人：ELI LILLY AND COMPANY

  公开号：EP0048169A2

  公开（公告）日：1982-03-24

  7β-Acylamino-3-cephem-4-carboxylic acids substituted in the 3-position with a bis-tetrazole-methylthiomethyl group are described. They are represented by the formula wherein R is hydrogen or an acyl group of the formula wherein R1 is C1-C4 alkyl or C1-C4 alkyl substituted by halogen or cyano; or R is an aroyl or aralkanoyl group of the formula wherein R2 is phenyl or a mono-substituted phenyl group substituted by halogen, cyano, amino, hydroxy, C1-C4 alkyl, C1-C4 alkoxy, carboxy, carboxamido, hydroxymethyl, aminomethyl, carboxymethyl, or C1-C4 alkoxycarbony-Imethyl; or R2 is a di- or tri-substituted phenyl group of the formula wherein a, a', and a" independently are hydrogen, halogen, hydroxy, C1-C4 alkoxy, provided that only one of a. a' and a" may be hydrogen, and n is 0 or 1; or R is a heteroarylalkanoyl group of the formula wherein R3 is a group of the formula wherein each b is hydrogen, amino, protected-amino, C1-C3 alkyl or phenyl; or R is an aryloxyacetyl or arylthioacetyl group of the formula wherein R2 has the same meanings as defined above and Z is 0 or S; or R is a substituted aralkanoyl or heteroarylalkanoyl group of the formula wherein R4 is R2 as defined above, and in addition is 1,4-cyclohexadienyl, thienyl or furyl, and Q is hydroxy, formyloxy, carboxy, sulfo, or amino; or R is an oximino-substituted aralkanoyl or heteroarylalkanoyl group of the formula wherein R5 is R2 and R3 as each is defined above, and R6 is hydrogen, or C1-C4 alkyl, or R is a group of the formula wherein R4 has the same meanings defined above and R' is phenyl substituted by from 1 to 3 hydroxy groups, or pyridyl substituted by from 1 to 3 hydroxy groups, or a group of the formula wherein RB is C1-C4 alkylamino, phenyl, halophenyl, furyl, styryl, nitrostyryl or halostyryl; or R7 is a group of the formula wherein n' is 1 or 2 and m is 2 or 3, with the limitation that when n' is 2, m is 2, and R9 is hydrogen, C1-C3 alkyl, C2-C4 alkanoyl, or C1-C3 alkylsulfonyl; R, is hydrogen or a carboxy protecting group; R2 is hydrogen or methoxy; R3 is a bis-tetrazolemethyl group of the formula wherein R4 is hydrogen, or C1-C3 alkyl; and when R, is hydrogen, the pharmaceutically acceptable salts thereof. The compounds are broad spectrum antibiotics useful in the treatment and control of microorganisms pathogenic to man and animals. 7β-Amino nucleus compounds represented when R is hydrogen are intermediates useful in the preparation of the antibiotics where R is acyl. The compounds are prepared by reacting a 7-amino-3- acyloxy or halo-1-oxa-β-lactam acid or ester with the appropriate bis-tetrazolemethyl thiol.

  7β-Acylamino-3-cephem-4-carboxylic acids 的 3 位被双四唑甲硫甲基取代。它们用式表示 其中 R 是氢或式中的酰基 其中 R1 是 C1-C4 烷基或被卤素或氰基取代的 C1-C4 烷基；或 R 是式中的酰基或芳酰基 其中 R2 是苯基或被卤素、氰基、氨基、羟基、C1-C4 烷基、C1-C4 烷氧基、羧基、羧酰胺基、羟甲基、氨甲基、羧甲基或 C1-C4 烷氧基羰基-甲基取代的单取代苯基；或 R2 是式中的二取代或三取代苯基。 其中 a、a'和 a "独立地为氢、卤素、羟基、C1-C4 烷氧基，但 a、a'和 a "中只能有一个为氢，且 n 为 0 或 1；或 R 为式中的杂芳基烷酰基。 其中 R3 是式中的基团 其中每个 b 是氢、氨基、受保护氨基、C1-C3 烷基或苯基；或 R 是式中的芳氧基乙酰基或芳硫基乙酰基。 其中 R2 的含义与上述定义相同，Z 为 0 或 S；或 R 为式中的取代芳烷基或杂芳基芳烷基基团 其中 R4 是如上定义的 R2，此外是 1,4-环己二烯基、噻吩基或呋喃基，且 Q 是羟基、甲酰氧基、羧基、磺基或氨基；或 R 是式中的草酰亚胺取代的假烷酰基或杂芳基假烷酰基。 其中 R5 是如上定义的 R2 和 R3，R6 是氢或 C1-C4 烷基，或 R 是式中的基团 其中 R4 具有与上式相同的定义，R'是被 1 至 3 个羟基取代的苯基，或被 1 至 3 个羟基取代的吡啶基，或一个式中的基团 其中 RB 是 C1-C4 烷基氨基、苯基、卤代苯基、呋喃基、苯乙烯基、硝基或卤代苯乙烯基；或 R7 是式中的基团 其中 n' 为 1 或 2，m 为 2 或 3，但当 n' 为 2 时，m 为 2，R9 为氢、C1-C3 烷基、C2-C4 烷酰基或 C1-C3 烷基磺酰基；R，为氢或羧基保护基；R2 为氢或甲氧基；R3 为式中的双四唑甲基基团 其中 R4 为氢或 C1-C3 烷基；当 R 为氢时，为其药学上可接受的盐。 这些化合物是广谱抗生素，可用于治疗和控制对人类和动物致病的微生物。当 R 为氢时所代表的 7β-氨基核化合物是制备 R 为酰基的抗生素的中间体。 这些化合物是通过 7-氨基-3-酰氧基或卤代-1-氧杂-β-内酰胺酸或酯与适当的双四唑甲基硫醇反应制备的。
• Mycaminosyl-tylonolide ester derivatives
  申请人：ELI LILLY AND COMPANY

  公开号：EP0082003A1

  公开（公告）日：1983-06-22

  Ester derivatives of 5-0-mycaminosyl tylonide (OMT) of the formula (I): wherein R and R1 are selected from hydrogen, optionally substituted Cl-C2-alkanoyl or optionally substituted benzoyl, phenylacetyl, or phenylproprionyl; R2 is mis 1 or 2. and R3 is 3-pyridyl or a group of the formula (I): where R5 and R6 are independently hydrogen, methyl, ethyl, methoxy, or nitro, X is O or S, and n is 0 or 1; provided that when R1 is other than hydrogen, R must also be other than hydrogen; and the pharmaceutically acceptable acid addition salts thereof; which are useful highly potent antibiotics, are provided.

  提供了式(I)为5-0-mycaminosyl tylonide (OMT)的酯类衍生物：其中R和R1选自氢、任选取代的Cl-C2-烷酰基或任选取代的苯甲酰基、苯乙酰基或苯丙酰基；R2为误1或误2；R3为3-吡啶基或式(I)的基团：其中R5和R6独立地为氢、甲基、乙基、甲氧基或硝基，X为O或S，n为0或1；但当R1不是氢时，R也必须不是氢；以及其药学上可接受的酸加成盐；它们是有用的高效抗生素。