4,6-二氯-2-甲基硫代-5-苯基嘧啶 | 64415-11-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 4,6-二氯-2-甲基硫代-5-苯基嘧啶
• 中文别名: 4,6-二氯-2-甲基硫代-5-苯基吡啶；4,6-二氯-2-甲基硫醇-5-苯基吡啶
• 英文名称: 4,6-dichloro-2-methylthio-5-phenylpyrimidine
• 英文别名: 4,6-dichloro-2-(methylthio)-5-phenylpyrimidine；4,6-Dichloro-5-phenyl-2-methylthiopyrimidine；4,6-dichloro-2-methylsulfanyl-5-phenyl-pyrimidine；4,6-dichloro-5-phenyl-2-methylthio pyrimidine；4,6-Dichlor-2-methylmercapto-5-phenyl-pyrimidin；4,6-dichloro-2-methylsulfanyl-5-phenylpyrimidine
• CAS: 64415-11-8
• 化学式: C₁₁H₈Cl₂N₂S
• mdl: MFCD00006084
• 分子量: 271.17
• InChiKey: LMTMZMBTPXASSW-UHFFFAOYSA-N

物化性质

• 熔点：
  107-111 °C(lit.)
• 沸点：
  364.3±42.0 °C(Predicted)
• 密度：
  1.4658 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  51.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 安全说明：
  S26,S27,S28,S36/37/39,S45
• 危险类别码：
  R20/21/22
• 包装等级：
  III
• WGK Germany：
  3
• 危险标志：
  GHS05,GHS07
• 危险品运输编号：
  UN 3263 8/PG 2
• 危险性描述：
  H314,H335
• 危险性防范说明：
  P261,P280,P305 + P351 + P338,P310

SDS

Name:	4 6-Dichloro-2-methylthio-5-phenylpyrimidine 95% Material Safety Data Sheet
Synonym:	None
CAS:	64415-11-8

Section 1 - Chemical Product MSDS Name:4 6-Dichloro-2-methylthio-5-phenylpyrimidine 95% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64415-11-8	4,6-Dichloro-2-methylthio-5-phenylpyri	95	264-877-3

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Lachrymator (substance which increases the flow of tears).Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Contact produces irritation, tearing, and burning pain.
Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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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# 64415-11-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: dark yellow - off-white powder
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 107.00 - 111.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H8Cl2N2S
Molecular Weight: 271.15

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, chlorine, chloride fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 64415-11-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,6-Dichloro-2-methylthio-5-phenylpyrimidine - 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: TEAR GAS SUBSTANCE, SOLID, N.O.S.*
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
IMO
Shipping Name: TEAR GAS SUBSTANCE, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
RID/ADR
Shipping Name: TEAR GAS SUBSTANCE, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 64415-11-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64415-11-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64415-11-8 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：

  4,6-二氯-2-甲基硫代-5-苯基嘧啶 在 四(三苯基膦)钯 、 potassium hydroxide 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 15.0h， 生成 (3R,3'R,4S,4'S,6R,6'R)-6,6'-((1S,1'S)-((2-(naphthalen-1-yl)-5-phenylpyrimidine-4,6-diyl)bis(oxy))bis((6-methoxyquinolin-4-yl)methylene))bis(3-vinylquinuclidine)
  参考文献：
  名称：

  Catalytic, Asymmetric, Interrupted Feist–Bénary Reactions of α-Tosyloxyacetophenones

  摘要：

  A new variant of the Interrupted Feist-Benary (IFB) reaction uses alpha-tosyloxyacetophenones as electrophiles and proceeds in good yields and excellent enantioselectivities.

  DOI：

  10.1021/ol2026697
• 作为产物：
  描述：

  苯基丙二酸二乙酯 在 三乙胺 、 sodium hydroxide 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 4,6-二氯-2-甲基硫代-5-苯基嘧啶
  参考文献：
  名称：

  2-(甲基磺酰基)嘧啶衍生物的便捷合成

  摘要：

  摘要 通过丙二酸衍生物与 S-甲基异硫脲硫酸盐的循环缩合，然后在水-丙酮混合物中使用 oxone 作为氧化剂进行衍生和氧化，开发了一种有效且方便的制备功能化 2-（甲基磺酰基）嘧啶衍生物的方法。这种合成策略提供了一种高效且环保的方法，可以轻松获得具有可观产率的 2-（甲基磺酰基）嘧啶衍生物。图形概要

  DOI：

  10.1080/00397911.2017.1421664

文献信息

• Triazolopyrimidine cannabinoid receptor 1 antagonists
  申请人：Wu Gang

  公开号：US20060287341A1

  公开（公告）日：2006-12-21

  The present application describes compounds according to both Formulas I and II, pharmaceutical compositions comprising at least one compound according to either Formula I or II and optionally one or more additional therapeutic agents, and methods of treatment using the compounds according to Formulas I and II both alone and in combination with one or more additional therapeutic agents. The compounds have the following general formulas: including all prodrugs, solvates, pharmaceutically acceptable salts and stereoisomers, wherein R 1 , R 2 , R 3 , R 4 and R 5 are described herein.

  本申请描述了根据公式I和II的化合物，包括至少一种符合公式I或II的化合物的药物组合物，以及可选地包括一种或多种额外治疗剂的药物组合物，并且使用根据公式I和II的化合物进行治疗的方法，无论是单独使用还是与一种或多种额外治疗剂结合使用。这些化合物具有以下一般公式：包括所有的前药、溶剂化合物、药用可接受盐和立体异构体，其中R1、R2、R3、R4和R5如本文所述。
• [1,2,4] triazolo [1,5-C] pyrimidine derivatives
  申请人：Kyowa Hakko Kogyo Co., Ltd.

  公开号：US06222035B1

  公开（公告）日：2001-04-24

  [1,2,4]Triazolo[1,5-c]pyrimidine derivatives represented by formula (I) or pharmaceutically acceptable salts thereof are provided, which have adenosine A2A receptor antagonism and are useful for the treatment or prevention of various diseases induced by hyperactivity of adenosine A2A receptors (for example, Parkinson's disease or senile dementia): wherein R1 represents substituted or unsubstituted aryl, or the like; R2 represents hydrogen, halogen, lower alkyl, substituted or unsubstituted aryl, or the like; R3 represents hydrogen, halogen, XR10 (wherein X represents O or S; and R10 represents substituted or unsubstituted aryl, a substituted or unsubstituted aromatic heterocyclic ring, substituted or unsubstituted aralkyl, lower alkyl, or hydroxy lower alkyl), or the like; and Q represents hydrogen or 3,4-dimethoxybenzyl.

  提供了由式（I）表示的或其药学上可接受的盐所代表的[1,2,4]三唑[1,5-c]嘧啶衍生物，其具有腺苷A2A受体拮抗作用，并可用于治疗或预防由腺苷A2A受体过度活化引起的各种疾病（例如，帕金森病或老年性痴呆症）：其中R1代表取代或未取代的芳基等；R2代表氢、卤素、较低烷基、取代或未取代的芳基等；R3代表氢、卤素、XR10（其中X代表O或S；R10代表取代或未取代的芳基、取代或未取代的芳香杂环环、取代或未取代的芳基烷基、较低烷基或羟基较低烷基）等；Q代表氢或3,4-二甲氧基苄基。
• Triazolo [4,3-c]pyrimidines substituted by nitrogen-containing
  申请人：Riker Laboratories, Inc.

  公开号：US04477450A1

  公开（公告）日：1984-10-16

  1,2,4-Triazolo[4,3-c]pyrimidines substituted at the 5 or 7 position through a nitrogen atom which is part of a heterocyclic ring have been found to have potent bronchodilator activity and to be useful synthetic intermediates in the preparation of 1,2,4-triazolo[1,5-c]-pyrimidines. Methods for inducing bronchodilation, pharmaceutical compositions, and synthetic processes and intermediates are also described.

  通过异环戊二酮环的一氮原子在5或7位置取代的1,2,4-三唑并[4,3-c]嘧啶已被发现具有强效的支气管扩张活性，并在制备1,2,4-三唑并[1,5-c]-嘧啶的合成中发挥重要作用。同时还描述了诱导支气管扩张的方法、药物组合物以及合成过程和中间体。
• Pyrimidines substituted by nitrogen-containing heterocyclic rings as
  申请人：Riker Laboratories, Inc.

  公开号：US04536579A1

  公开（公告）日：1985-08-20

  1,2,4-Triazolo[4,3-c]pyrimidines substituted at the 5 or 7 position through a nitrogen atom which is part of a heterocyclic ring have been found to have potent bronchodilator activity and to be useful synthetic intermediates in the preparation of 1,2,4-triazolo[1,5-c]pyrimidines. Methods for inducing bronchodilation, pharmaceutical compositions, and synthetic processes and intermediates are also described.

  在异环环上的一个氮原子通过5或7位置取代的1,2,4-三唑并[4,3-c]嘧啶已被发现具有强效的支气管扩张活性，并可用作合成1,2,4-三唑并[1,5-c]嘧啶的有用中间体。还描述了诱导支气管扩张的方法、制药组合物以及合成过程和中间体。
• INDOL DERIVATIVES USEFUL FOR THE TREATMENT OF MIGRAINE, COMPOSITION AND UTILIZATION
  申请人：VITA-INVEST, S.A.

  公开号：EP0714896A1

  公开（公告）日：1996-06-05

  Indole derivatives having the Formula (I) wherein R₁ is H, alkyl or acyl group; R₂ is H, halogen or alkyl, hydroxy, alkoxy; ciano, carboxamide, carboxyl, alkoxicarbonyl, phenyl, phenyloxy or a group -(CH₂)n-R₆, (n=1-3), and R₆ is a group ciano, nitro, phenyl, carboxyl, -CO₂R₇; -CONR₇R₈; -SO₂NR₇R₈; -COR₇; -SO₂R₇, R₇ and R₈ being H or alkyl; R₇ and R₈, together with N, can form a cycle of 4-7 links; R₃, R₄ and R₅ are H, halogen or a group alkyl, phenyl, substituted phenyl, hydroxy, alcoxy, phenyloxy or benziloxy; NR₁₁R₁₂ is H or a group ciano, nitro, carboxyl, alcoxycarbonyl, carboxamido or a group R₃; A is an alkyliden group -(CH₂)-m, (m = 1-5), or alkenyl group; B is a piperazinoring (a), aminopyrrolidinoring (b); pyrrolidinamino ring (c); piperidinoring (d) or ethylendiamino -NR₉-CH₂-CH₂-NR₁₀-, R₉ and R₁₀ being H or an alkyl group. The compounds are useful for the treatment of migraine.

  吲哚衍生物具有以下式（I）其中R₁为H、烷基或酰基；R₂为H、卤素或烷基、羟基、烷氧基；氰基、羧酰胺基、羧基、烷氧基羰基、苯基、苯氧基或一个基团-(CH₂)n-R₆，（n=1-3），且R₆为一个基团氰基、硝基、苯基、羧基、-CO₂R₇；-CONR₇R₈；-SO₂NR₇R₈；-COR₇；-SO₂R₇，R₇和R₈为H或烷基；R₇和R₈，与N一起，可形成一个4-7个连接的环；R₃、R₄和R₅为H、卤素或一个烷基、苯基、取代苯基、羟基、烷氧基、苯氧基或苄氧基基团；NR₁₁R₁₂为H或一个基团氰基、硝基、羧基、烷氧羰基、羧酰胺基或一个基团R₃；A为一个烷基亚甲基基团-(CH₂)-m，（m=1-5），或烯基基团；B为哌嗪环（a）、氨基吡咯啉环（b）；吡咯啉氨基环（c）；哌啶环（d）或乙二胺-NR₉-CH₂-CH₂-NR₁₀-，R₉和R₁₀为H或一个烷基基团。这些化合物可用于治疗偏头痛。

表征谱图