5-氯-2-甲基苯硫酚 | 18858-06-5

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇/硫酚
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 5-氯-2-甲基苯硫酚
• 英文名称: 5-chloro-2-methylthiophenol
• 英文别名: 2-methyl-5-chlorothiophenol；2-methyl-5-chlorotiophenol；5-chloro-2-methyl-benzenethiol；5-chloro-2-methyl-thiophenol；5-Chlor-2-methyl-thiophenol；4-Chlor-2-mercapto-toluol；5-Chloro-2-methylbenzenethiol
• CAS: 18858-06-5
• 化学式: C₇H₇ClS
• mdl: MFCD08062429
• 分子量: 158.652
• InChiKey: CKUHTPJQIPSKFS-UHFFFAOYSA-N

物化性质

• 沸点：
  114-117 °C(Press: 17 Torr)
• 密度：
  1.217±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R22
• 海关编码：
  2930909090
• 危险类别：
  IRRITANT
• 储存条件：
  应存放在室温、避光且在惰性气体环境中。

反应信息

• 作为反应物：
  描述：

  5-氯-2-甲基苯硫酚 在 氢氧化钾 、 PPA 作用下， 以 乙醇 为溶剂， 反应 57.5h， 生成
  参考文献：
  名称：

  Aza analogs of lucanthone: synthesis and antitumor and bactericidal properties

  摘要：

  Three types of aza analogues of lucanthone were synthesized for evaluation as antitumor drugs. None of the compounds was found to have significant cytotoxic effects either on Friend tumor cells or on L1210 leukemia cells. However, one of the target compounds, 5,10-dihydro-10-oxo-1-[[3-(diethylamino)propyl]amino]-3-methylpyrido [4,3-b]quinoline, was shown to have noticeable antibiotic properties.

  DOI：

  10.1021/jm00363a022
• 作为产物：
  描述：

  5-氯-2-甲基苯磺酰氯 在 硫酸 、 锌 作用下， 生成 5-氯-2-甲基苯硫酚
  参考文献：
  名称：

  Reddy, D. Bhaskar; Balaji, T.; Reddy, B. Venkataramana, Phosphorus and Sulfur and the Related Elements, 1983, vol. 17, p. 297 - 306

  摘要：

  DOI：

文献信息

• [EN] PNA MONOMER AND PRECURSOR<br/>[FR] MONOMERE ET PRECURSEUR PNA
  申请人：PANAGENE INC

  公开号：WO2003091231A1

  公开（公告）日：2003-11-06

  This application relates to monomers of the general formula (I) for the preparation PNA (peptide nucleic acid) oligomers and provides method for the synthesis of both predefined sequence PNA oligomers and random sequence PNA oligomers: (I) wherein E is nitrogen or C-R'; J is sulfur or oxygen; R', Rl, R2, R3, R4 is independently H, halogen, alkyl, nitro, nitrile, alkoxy, halogenated alkyl, halogenated alkoxy, phenyl or halogenated phenyl, RS is H or protected or unprotected side chain of natural or unnatural a-amino acid; and B is a natural or unnatural nucleobase, wherein when said nucleobase has an exocyclic amino function, said function is protected by protecting group which is labile to acids but stable to weak to medium bases in the presence of thiol.

  该应用程序涉及通用式(I)的单体，用于制备PNA（肽核酸）寡聚体，并提供了合成预定义序列PNA寡聚体和随机序列PNA寡聚体的方法：(I)其中E为氮或C-R'; J为硫或氧; R'，Rl，R2，R3，R4独立地为H，卤素，烷基，硝基，腈基，烷氧基，卤代烷基，卤代烷氧基，苯基或卤代苯基，RS为H或天然或非天然α-氨基酸的保护或未保护侧链; B为天然或非天然核碱基，其中当所述核碱基具有外环氨基功能时，所述功能由对酸敏感但在巯基存在下对弱到中等碱稳定的保护基保护。
• PNA monomer and precursor
  申请人：——

  公开号：US20030225252A1

  公开（公告）日：2003-12-04

  This application relates to monomers of the general formula (I) for the preparation of PNA (peptide nucleic acid) oligomers and provides method for the synthesis of both predefined sequence PNA oligomers and random sequence PNA oligomers: 1 wherein E is nitrogen or C—R′; J is sulfur or oxygen; R′, R1, R2, R3, R4 is independently H, halogen, alkyl, nitro, nitrile, alkoxy, halogenated alkyl, halogenated alkoxy, phenyl or halogenated phenyl, R5 is H or protected or unprotected side chain of natural or unnatural &agr;-amino acid; and B is a natural or unnatural nucleobase, wherein when said nucleobase has an exocyclic amino function, said function is protected by protecting group which is labile to acids but stable to weak to medium bases in the presence of thiol.

  该应用程序涉及通式（I）的单体，用于制备PNA（肽核酸）寡聚体，并提供了合成预定义序列PNA寡聚体和随机序列PNA寡聚体的方法： 其中 E为氮或C—R′；J为硫或氧； R′、R1、R2、R3、R4独立地为H、卤素、烷基、硝基、腈基、烷氧基、卤代烷基、卤代烷氧基、苯基或卤代苯基， R5为H或天然或非天然α-氨基酸的保护或未保护侧链；以及 B为天然或非天然核碱基，其中当所述核碱基具有外环氨基功能时，所述功能由对酸敏感但在巯基存在下对弱到中等碱稳定的保护基保护。
• [EN] LACTAM-CONTAINING CYCLIC DIAMINES AND DERIVATIVES AS FACTOR XA INHIBITORS<br/>[FR] DIAMINES CYCLIQUES CONTENANT DU LACTAME ET LEURS DERIVES UTILISES EN TANT QU'INHIBITEURS DU FACTEUR XA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2004082687A1

  公开（公告）日：2004-09-30

  The present application describes lactam-containing cyclic diamines and derivatives thereof of Formula I: or pharmaceutically acceptable salt forms thereof, wherein M is a non-aromatic carbocycle or heterocycle. Compounds of the present invention are useful as inhibitors of trysin-like serine proteases, specifically factor Xa.

  本申请描述了含有内酰胺的环状二胺及其衍生物的化合物，化学式如下：或其药用可接受的盐形式，其中M是非芳香族碳环或杂环。本发明的化合物可用作特异性抑制try sin-like丝氨酸蛋白酶，特别是Xa因子。
• [EN] BENZOFURANE AND BENZOTHIOPHENE DERIVATIVES AS PGE2 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS DE BENZOFURANE ET DE BENZOTHIOPHÈNE UTILISÉS EN TANT QUE MODULATEURS DU RÉCEPTEUR PGE2
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2018210987A1

  公开（公告）日：2018-11-22

  The present invention relates to benzofurane and benzothiophene derivatives of formula (I) Formula (I) wherein (R1)n, R2, R3, R4a, R4b, R5a, R5b and Ar1 are as described in the description and their use in the treatment of cancer by modulating an immune response comprising a reactivation of the immune system in the tumor. The invention further relates to novel benzofurane and benzothiophene derivatives of formula (II) and their use as pharmaceuticals, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as modulators of the prostaglandin 2 receptors EP2 and/or EP4.

  本发明涉及公式(I)的苯并呋喃和苯并噻吩衍生物，其中(R1)n，R2，R3，R4a，R4b，R5a，R5b和Ar1如描述中所述，并且它们在通过调节免疫应答包括在肿瘤中重新激活免疫系统的治疗中的用途。该发明还涉及公式(II)的新型苯并呋喃和苯并噻吩衍生物及其作为药物的用途，其制备，其药学上可接受的盐，以及其作为药物的用途，含有一个或多个公式(I)化合物的药物组合物，特别是它们作为前列腺素2受体EP2和/或EP4的调节剂的用途。
• [EN] PNA MONOMER AND PRECURSOR<br/>[FR] MONOMÈRE DE PROTÉINE PNA ET PRÉCURSEUR
  申请人：PANAGENE INC

  公开号：WO2005009998A1

  公开（公告）日：2005-02-03

  This application relates to monomers of the general formula (I) for the preparation of PNA (peptide nucleic acid) oligomers and provides method for the synthesis of both predefined sequence PNA oligomers and random sequence PNA oligomers,wherein E is sulfur or oxygen; J is nitrogen or C-R'; R1, R' is independently H, halogen, alkyl, nitro, nitrile, alkoxy, halogenated alkyl, halogenated alkoxy or a functional group having one of following general formulae (A, B) wherein A1, A2, A3, A4, A5, is independently selected from H, halogen such as F, Cl, Br or I, CF3, alkyl, preferably C1,-C4 alkyl, nitro, nitrile, alkoxy, preferably C1,-C4 alkoxy, halogenated (such as F, Cl, Br and I) alkyl, preferably halogenated C1-C4 alkyl, halogenated (such as F, Cl, Br and I) alkoxy, preferably halogenated Ci-C4 alkoxy, phenyl, and halogenated (such as F, Cl, Br and I) phenyl; R2 is H or protected or unprotected side chain of natural or unnatural α-amino acid; and B is a natural or unnatural nucleobase, wherein when said nucleobase has an exocyclic amino function, said function is protected by protecting group which is labile to acids but stable to weak to medium bases in the presence of thiol.

  该应用涉及通用式(I)的单体，用于制备PNA（肽核酸）寡聚体，并提供了合成预定义序列PNA寡聚体和随机序列PNA寡聚体的方法，其中E为硫或氧；J为氮或C-R'；R1、R'独立取H、卤素、烷基、硝基、腈基、烷氧基、卤代烷基、卤代烷氧基或具有以下通用式(A、B)之一的功能基团，其中A1、A2、A3、A4、A5独立选择自H、氟、氯、溴或碘等卤素、三氟甲基、烷基，优选C1-C4烷基、硝基、腈基、烷氧基，优选C1-C4烷氧基、卤代（如氟、氯、溴和碘）烷基，优选卤代C1-C4烷基、卤代（如氟、氯、溴和碘）烷氧基，优选卤代C1-C4烷氧基，苯基和卤代（如氟、氯、溴和碘）苯基；R2为H或天然或非天然α-氨基酸的保护或未保护侧链；B为天然或非天然核碱基，其中当所述核碱基具有外环氨基功能时，所述功能由对酸敏感但在巯基存在的弱到中等碱存在下稳定的保护基团保护。