4-甲烷磺酰基-联苯-4-羧酸 | 16734-98-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲烷磺酰基-联苯-4-羧酸
• 英文名称: 4-methanesulfonylphenyl benzoic acid
• 英文别名: 4'-Methylsulfonyl-biphenyl-4-carbonsaeure；4'-methanesulfonyl-biphenyl-4-carboxylic acid；4'-(methanesulphonyl)biphenyl-4-carboxylic acid；4'-(methylsulfonyl)[1,1'-biphenyl]-4-carboxylic acid；4-(4-methylsulfonylphenyl)benzoic acid
• CAS: 16734-98-8
• 化学式: C₁₄H₁₂O₄S
• 分子量: 276.313
• InChiKey: QSBUYGJDNKPSAR-UHFFFAOYSA-N

物化性质

• 熔点：
  332-333 °C
• 沸点：
  519.1±50.0 °C(Predicted)
• 密度：
  1.321±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-Methylsulfonylphenyl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(4-Methylsulfonylphenyl)benzoic acid
CAS number: 16734-98-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C14H12O4S
Molecular weight: 276.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-甲烷磺酰基-联苯-4-羧酸 、 2-(4-Aminobutyl)-7-trifluoromethylsulfonyloxy-1,2,3,4-tetrahydroisoquinolin 生成 2-(4-(4-(4-Methylsulfonylphenyl)benzoylamino)butyl)-7-trifluoromethylsulfonyloxy-1,2,3,4-tetrahydroisoquinoline
  参考文献：
  名称：

  Tetrahydroisoquinoline derivatives as modulators of dopamine D.sub.3

  摘要：

  这项发明涉及式(I)的化合物：##STR1## 这些化合物可用作D.sub.3受体的调节剂，特别是在治疗精神病方面。

  公开号：

  US06046210A1
• 作为产物：
  描述：

  ethyl 4-methanesulfonylphenyl benzoate 在 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 5.0h， 以73%的产率得到4-甲烷磺酰基-联苯-4-羧酸
  参考文献：
  名称：

  KDM1A INHIBITORS FOR THE TREATMENT OF DISEASE

  摘要：

  本文披露了新化合物和组合物，以及它们作为药物治疗疾病的应用。还提供了抑制KDM1A的方法，增加γ球蛋白基因表达的方法，以及诱导人类或动物主体中癌细胞分化的方法，用于治疗急性髓性白血病等疾病。

  公开号：

  US20160237043A1

文献信息

• [EN] HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES<br/>[FR] AGENTS RECEPTEURS DE L'HISTAMINE H3, PREPARATION ET UTILISATIONS THERAPEUTIQUES
  申请人：LILLY CO ELI

  公开号：WO2005097740A1

  公开（公告）日：2005-10-20

  The present invention discloses novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, which have histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases

  本发明公开了具有组合物(I)或其药学上可接受的盐的新颖化合物，其具有组胺H3受体拮抗剂或逆激动剂活性，以及制备这种化合物的方法。在另一实施例中，本发明公开了包含组合物(I)的药物组合物，以及使用它们治疗肥胖、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES
  申请人：Beavers Lisa Selsam

  公开号：US20100048580A1

  公开（公告）日：2010-02-25

  The present invention discloses novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, which have histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases

  本发明公开了化合物(I)的新颖化合物或其药学上可接受的盐，其具有组胺H3受体拮抗剂或逆激动剂活性，以及制备这种化合物的方法。在另一实施方案中，本发明公开了包含化合物(I)的药物组合物，以及使用它们治疗肥胖、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• [EN] TETRACYCLIC SPIRO COMPOUNDS, PROCESS FOR THEIR PREPARATION AND THEIR USE AS 5HT1D RECEPTOR ANTAGONISTS<br/>[FR] COMPOSES SPIRO TETRACYCLIQUES, PROCEDES DE PREPARATION ET UTILISATION COMME ANTAGONISTES DU RECEPTEUR 5HT1D
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO1996019477A1

  公开（公告）日：1996-06-27

  (EN) Novel piperidine derivatives of formula (I), processes for their preparation, pharmaceutical compositions containing them and their use as medicaments for the treatment of CNS disorders are disclosed.(FR) La présente invention concerne de nouveaux dérivés de pipéridine représentés par la formule générale (I), des procédés permettant leur préparation, des compositions pharmaceutiques à base de ces dérivés, ainsi que leur utilisation en tant que médicaments destinés au traitement de troubles du système nerveux central.

  （中文）本发明涉及一种新的哌啶衍生物，其化学式为（I），其制备方法，包含它们的药物组合物以及它们作为治疗中枢神经系统疾病的药物的使用。
• Aryl piperidine derivatives as inducers of ldl-receptor expression
  申请人：——

  公开号：US20040147557A1

  公开（公告）日：2004-07-29

  The invention relates to a compound of formula (I), wherein Ar 1 represents phenyl, naphthyl or phenyl fused by a C 3-8 cycloalkyl, where each group is optionally substituted by methylenedioxy or one or two groups independently represented by R 1 ; Ar 2 represents phenyl or a 5-6 membered heteroaromatic group, where each group is optionally substituted by one to four groups independently selected from halogen, C 1-4 alkyl and C 1-4 alkoxy; Ar 3 represents a phenyl or a 5-6 membered heteroaromatic group, where each group is optionally substituted by one to four groups independently selected from hydroxy, alkyl, C 1-4 alkoxy, C 2-4 alkenyl, C 2-4 alkenyloxy, C 1-4 perfluoroalkoxy, C 1-4 acylamino or an electron withdrawing group; A represents —C(H)—; E represents —C 1-6 alkylene-; X represents —CON(H or C 1-4 alkyl)- or —N(H or C 1-4 alkyl)CO—; Y represents a direct link; R 1 represents halogen, —S(C 1-4 alkyl)-, —O—(C 0-4 alkylene)-R 2 or —(C 0-4 alkylene)-R 2 , where each alkylene group may additionally incorporate an oxygen in the chain, with the proviso that there are at least two carbon atoms between any chain heteroatoms; R 2 represents: i) hydrogen, C 1-4 perfluoroalkyl, C 2-3 alkenyl, ii) phenyl, naphthyl, a 5- or 6-membered heteroaromatic group or 1,2,3,4-tetrahydronaphthyl, optionally substituted by one or two halogen, hydroxy, C 1-4 alkyl, C 1-4 alkoxy groups, iii) C 3-8 cycloalkyl, a 3-7 membered heterocycloalkyl, iv) amino, C 1-4 alkylamino or di-C 1-4 alkylamino, with the proviso that there are at least two carbon atoms between any chain heteroatoms; to salts, solvates and compositions thereof and their use in treating disorders associated with elevated levels of circulating LDL-cholesterol. 1

  本发明涉及一种式（I）的化合物，其中Ar1代表苯基，萘基或由C3-8环烷基融合的苯基，其中每个基团可以被甲亚氧基或由R1独立表示的一或两个基团取代；Ar2代表苯基或5-6成员杂芳基，其中每个基团可以被从卤素、C1-4烷基和C1-4烷氧基中独立选择的1到4个基团取代；Ar3代表苯基或5-6成员杂芳基，其中每个基团可以被从羟基、烷基、C1-4烷氧基、C2-4烯基、C2-4烯氧基、C1-4全氟烷氧基、C1-4酰胺基或电子吸引基中独立选择的1到4个基团取代；A代表-C（H）-；E代表-C1-6烷基-；X代表—CON（H或C1-4烷基）-或—N（H或C1-4烷基）CO-；Y代表直接连接；R1代表卤素、—S（C1-4烷基）-、—O—（C0-4烷基）-R2或—（C0-4烷基）-R2，其中每个烷基组可能在链中还包含一个氧原子，但必须保证链中任何异原子之间至少有两个碳原子；R2代表：i）氢、C1-4全氟烷基、C2-3烯基，ii）苯基、萘基、5-或6-成员杂芳基或1,2,3,4-四氢萘基，可以选择地被1或2个卤素、羟基、C1-4烷基、C1-4烷氧基取代，iii）C3-8环烷基、3-7成员杂环烷基，iv）氨基、C1-4烷基氨基或二-C1-4烷基氨基，但必须保证链中任何异原子之间至少有两个碳原子；以及其盐、溶剂化合物和组合物及其用于治疗与循环低密度脂蛋白胆固醇水平升高相关的疾病的用途。
• Imidazopyridine Derivatives
  申请人：Kishino Hiroyuki

  公开号：US20080200494A1

  公开（公告）日：2008-08-21

  The invention provides imidazopyridine derivatives represented by the general formula [I] [in which R 1 and R 2 may be the same or different and stand for C 1-6 alkyl or the like, R 3 and R 4 stand for hydrogen atom, methyl group or the like, W stands for mono- or bi-cyclic 3- to 8-membered aromatic or aliphatic heterocycle or the like, and Ar stands for optionally substituted aromatic heterocycle or the like]. These compounds act as melanin-concentrating hormone receptor antagonist and are useful as medicines for central nervous system disorders, cardiovascular system disorders and metabolic disorders.

  该发明提供了由通式[I]表示的咪唑吡啶衍生物 [其中R1和R2可能相同或不同，且代表C1-6烷基或类似物，R3和R4代表氢原子，甲基基团或类似物，W代表单环或双环的3-8元芳香或脂肪杂环或类似物，Ar代表可选择取代的芳香杂环或类似物]。这些化合物作为黑色素浓集激素受体拮抗剂，可用于治疗中枢神经系统疾病、心血管系统疾病和代谢性疾病的药物。