2-(4-甲基苯基)硫代吡啶-3-羰酰氯 | 175135-78-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-(4-甲基苯基)硫代吡啶-3-羰酰氯
• 英文名称: 2-(4-methylphenylthio)-3-pyridinecarbonyl chloride
• 英文别名: 2-[(4-methylphenyl)sulfanyl]nicotinoylchloride；2-[(4-Methylphenyl)Thio]Pyridine-3-Carbonyl Chloride；2-(4-methylphenyl)sulfanylpyridine-3-carbonyl chloride
• CAS: 175135-78-1
• 化学式: C₁₃H₁₀ClNOS
• mdl: MFCD00067835
• 分子量: 263.748
• InChiKey: PSCMJHVAZWDLBP-UHFFFAOYSA-N

物化性质

• 熔点：
  102 °C
• 沸点：
  386.2±32.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.076
• 拓扑面积：
  55.3
• 氢给体数：
  0
• 氢受体数：
  3

SDS

Name:	2-[(4-Methylphenyl)thio]pyridine-3-carbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	175135-78-1

Section 1 - Chemical Product MSDS Name:2-[(4-Methylphenyl)thio]pyridine-3-carbonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175135-78-1	2-[(4-Methylphenyl)thio]pyridine-3-car	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175135-78-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H10ClNOS
Molecular Weight: 264

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175135-78-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Methylphenyl)thio]pyridine-3-carbonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 175135-78-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175135-78-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175135-78-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4,5,6-四氢邻苯二甲酰亚胺 、 2-(4-甲基苯基)硫代吡啶-3-羰酰氯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以54%的产率得到2-(2-(p-tolylthio)nicotinoyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
  参考文献：
  名称：

  含有快速降解四氢邻苯二甲酰亚胺的新型二苯醚衍生物的设计，合成和除草活性。

  摘要：

  为了寻找具有更好生物活性的新型原卟啉原氧化酶（PPO）抑制剂，基于亚结构剪接和生物异构化的原理，设计了一系列新型的含有四氢邻苯二甲酰亚胺的二苯醚衍生物。PPO抑制实验显示6c是最有潜力的化合物，其半数最大抑制浓度（IC50）值为0.00667 mg / L，显示出比抗氧氟芬（IC50 = 0.0426 mg / L）高7倍的抗玉米PPO活性和类似的除草活性在温室除草实验和田间除草实验中使用Oxyfluorfen。鉴于所检查的生物活性，还讨论了该系列化合物的结构-活性关系（SAR）。作物选择实验表明，化合物6c对于大豆，玉米，大米，花生和棉花的剂量为300 g ai / ha。积累分析实验表明，某些作物（大豆，花生和棉花）中6c的积累显着低于Oxyfluorfen。当前的工作表明化合物6c可以作为田间除草剂的新候选物开发。

  DOI：

  10.1021/acs.jafc.0c00947
• 作为产物：
  描述：

  2-[(4-甲基苯基)硫代烟酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-(4-甲基苯基)硫代吡啶-3-羰酰氯
  参考文献：
  名称：

  含有快速降解四氢邻苯二甲酰亚胺的新型二苯醚衍生物的设计，合成和除草活性。

  摘要：

  为了寻找具有更好生物活性的新型原卟啉原氧化酶（PPO）抑制剂，基于亚结构剪接和生物异构化的原理，设计了一系列新型的含有四氢邻苯二甲酰亚胺的二苯醚衍生物。PPO抑制实验显示6c是最有潜力的化合物，其半数最大抑制浓度（IC50）值为0.00667 mg / L，显示出比抗氧氟芬（IC50 = 0.0426 mg / L）高7倍的抗玉米PPO活性和类似的除草活性在温室除草实验和田间除草实验中使用Oxyfluorfen。鉴于所检查的生物活性，还讨论了该系列化合物的结构-活性关系（SAR）。作物选择实验表明，化合物6c对于大豆，玉米，大米，花生和棉花的剂量为300 g ai / ha。积累分析实验表明，某些作物（大豆，花生和棉花）中6c的积累显着低于Oxyfluorfen。当前的工作表明化合物6c可以作为田间除草剂的新候选物开发。

  DOI：

  10.1021/acs.jafc.0c00947

文献信息

• [EN] CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS<br/>[FR] COMPOSES D'AMINE CYCLIQUE UTILISES COMME ANTAGONISTES DE CCR5
  申请人：TAKEDA CHEMICAL INDUSTRIES LTD

  公开号：WO2001025200A1

  公开（公告）日：2001-04-12

  A compound of formula (I) (wherein R1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R?1 and R2¿ may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N?+-R5 •Y-(R5¿ is a hydrocarbon group; Y- is a counter anion); R3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G1 is a bond, CO or SO¿2; G?2 is CO, SO¿2?, NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G?1¿ is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  化合物式为（I）（其中R1是氢原子，可被取代的碳氢基团，可被取代的非芳香杂环基团，R2是可被取代的碳氢基团，可被取代的非芳香杂环基团，或R1和R2可以与A一起结合形成可被取代的杂环基团；A是N或N+ -R5 • Y-（R5是碳氢基团；Y-是反离子）；R3是可被取代的环烃基团或可被取代的杂环基团；n为0或1；R4是氢原子，可被取代的碳氢基团，可被取代的杂环基团，可被取代的烷氧基，可被取代的芳氧基，或可被取代的氨基，E是可被除氧基以外的基取代的二价脂肪烃基团；G1是键，CO或SO2；G2是CO，SO2，NHCO，CONH或OCO；J是甲基或氮原子；Q和R中的每一个都是一个键或一个可被取代的二价C1-3脂肪基团；前提是当G2是OCO时，J是甲基，当另一个是键时，其中一个不是键，当G1是键时，Q和R中的每一个都没有被氧基团取代）或其盐具有强效的CCR5拮抗活性，并可用于人类各种HIV感染疾病（例如艾滋病）的治疗或预防。
• Cyclic amine compounds as CCR5 antagonists
  申请人：——

  公开号：US20030114443A1

  公开（公告）日：2003-06-19

  A compound of formula (I) (wherein R 1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R 2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R 1 and R 2 may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N + —R 5 .Y − (R 5 is a hydrocarbon group; Y − is a counter anion); R 3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R 4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G 1 is a bond, CO or SO 2 ; G 2 is CO, SO 2 , NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C 1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G 2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G 1 is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  化合物的式子 (I) (其中R1是氢原子、可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，R2是可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，或R1和R2可以与A结合形成可以被取代的杂环基团；A是N或N+—R5.Y−(R5是碳氢基团；Y−是反离子)；R3是可以被取代的环烃基团或可以被取代的杂环基团；n为0或1；R4是氢原子、可以被取代的碳氢基团、可以被取代的杂环基团、可以被取代的烷氧基、可以被取代的芳氧基，或可以被取代的氨基团；E是可以被取代的二价脂肪烃基团，该基团可以被除氧基团外的其他基团取代；G1是键、CO或SO2；G2是CO、SO2、NHCO、CONH或OCO；J是甲基或氮原子；Q和R中的每一个都是键或可以被取代的二价C1-3脂肪基团；但是当G2是OCO时，J是甲基；当Q和R中的一个是键时，另一个不是键；当G1是键时，Q和R中的每一个都没有被氧基团取代)或其盐具有强效的CCR5拮抗活性，可以用于治疗或预防人类各种HIV感染性疾病（例如艾滋病）。
• Cyclic Amine Compounds as CCR5 Antagonists
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP1886994A1

  公开（公告）日：2008-02-13

  A compound of the formula: (wherein R1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R1 and R2 may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N+-R5 . Y- (R5 is a hydrocarbon group; Y- is a counter anion) ; R3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group (s) other than oxo;G1 is a bond, CO or SO2 ; G2 is CO,S02, NHCO, CONH or OCO ; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group (s) whenGo ils a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in humans (e.g. AIDS).

  式中的化合物： (其中 R1 是氢原子、可被取代的烃基、可被取代的非芳香杂环基团，R2 是可被取代的烃基、可被取代的非芳香杂环基团，或 R1 和 R2 可与 A 相互结合形成可被取代的杂环基团；A 是 N 或 N+-R5 .Y-（R5 是烃基；Y- 是反阴离子）；R3 是可被取代的环烃基或可被取代的杂环基；n 是 0 或 1；R4 是氢原子、可被取代的烃基、可被取代的杂环基、可被取代的烷氧基、可被取代的芳氧基或可被取代的氨基；E 是可被除氧代以外的基团（s）取代的二价脂肪族烃基；G1 是键、CO 或 SO2；G2 是 CO、S02、NHCO、CONH 或 OCO；J 是甲烷或氮原子；Q 和 R 各自是键或可被取代的二价 C1-3 脂肪族烃；条件是：当 G2 为 OCO 时，J 为甲烷；当另一个为键时，Q 和 R 中的一个不是键；当 Go ils 为键时，Q 和 R 中的每一个没有被氧化基团（s）取代）或其盐具有强效的 CCR5 拮抗活性，可有利地用于治疗或预防人类各种 HIV 感染性疾病（如艾滋病）。例如艾滋病）。
• CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1220842A1

  公开（公告）日：2002-07-10
• US6562978B1
  申请人：——

  公开号：US6562978B1

  公开（公告）日：2003-05-13