2-羧基甲基硫代-4-甲基嘧啶 | 46118-95-0

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 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-羧基甲基硫代-4-甲基嘧啶
• 中文别名: 2-(羰甲基硫代)-4-甲基嘧啶；2-(羧甲基硫代)-4-甲基嘧啶
• 英文名称: 2-[(4-methylpyrimidine-2-yl)sulfanyl]acetic acid
• 英文别名: 2-Carboxymethylmercapto-4-methyl-pyrimidin；(4-methyl-pyrimidin-2-ylsulfanyl)-acetic acid；(4-methyl-pyrimidin-2-ylmercapto)-acetic acid；(4-Methyl-pyrimidin-2-ylmercapto)-essigsaeure；[(4-methylpyrimidin-2-yl)thio]acetic acid；2-(Carboxymethylthio)-4-methylpyrimidine；2-(4-methylpyrimidin-2-yl)sulfanylacetic acid
• CAS: 46118-95-0
• 化学式: C₇H₈N₂O₂S
• mdl: MFCD00023244
• 分子量: 184.219
• InChiKey: CGMJQRAIQBSTCC-UHFFFAOYSA-N

物化性质

• 熔点：
  187-192 °C
• 沸点：
  367.4±25.0 °C(Predicted)
• 密度：
  1.3343 (rough estimate)
• 稳定性/保质期：
  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  88.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 储存条件：
  密封、阴凉、干燥处保存。

SDS

Name:	2-(Carboxymethylthio)-4-Methylpyrimidine 97% (Titr.) Material Safety Data Sheet
Synonym:	[(4-Methylpyrimidine-2-yl)Thio]Acetic Acid
CAS:	46118-95-0

Section 1 - Chemical Product MSDS Name:2-(Carboxymethylthio)-4-Methylpyrimidine 97% (Titr.) Material Safety Data Sheet
Synonym:[(4-Methylpyrimidine-2-yl)Thio]Acetic Acid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
46118-95-0	2-(Carboxymethylthio)-4-Methylpyrimidi	97%	256-253-4

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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:
Never give anything by mouth to an unconscious person. 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.
Notes to Physician:

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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. Runoff from fire control or dilution water may cause pollution.
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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 46118-95-0: 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:
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: faint yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 188.00 - 191.00 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: C7H8N2O2S
Molecular Weight: 184.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 46118-95-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(Carboxymethylthio)-4-Methylpyrimidine - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 46118-95-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 46118-95-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 46118-95-0 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：

  2-羧基甲基硫代-4-甲基嘧啶 在 sodium acetate 作用下， 以 乙醇 为溶剂， 生成 4-[5-(4-methyl-2-thiomethylpyrimidyl)-4-amino-1,2,4-triazol-3-yl]thioacetyl-3-(p-tolyl) sydnone
  参考文献：
  名称：

  Synthesis and Biological Study of Some Novel 4-[5-(4,6-Disubstituted-2-thiomethylpyrimidyl)-4′-amino-1,2,4- triazol-3′-yl] thioacetyl-3-arylsydnones

  摘要：

  A series of 4-[5-(4,6-disubstituted-2-thiomethyl pyrimidyl)-4'-amino-1,2-4-triazol-3'-yl]thioacetyl-3-arylsydnones 7a-i were synthesized by the reaction of 5-(4,6-disubstituted-2-thiomethylpyrimidyl)-4-amino-3-mercapto-1,2-4-triazoles 3 with 3-aryl-4-bromoacetyl sydnones 6 in an ethanol medium. The newly synthesized compounds 7a-i were screened for their antibacterial activity against E. coli and Serratia marcesens and for antibacterial activity against Aspergillus niger and Pencillium. Most of the tested compounds showed significant antifungal activity particularly against Pencillium at 10-mu g/mL concentration comparable with that of the standard drug Flukanazole.

  DOI：

  10.1080/10426500601161049
• 作为产物：
  描述：

  氯乙酸 、 2-mercapto-6-methylpyrimidine 在 sodium hydroxide 作用下， 生成 2-羧基甲基硫代-4-甲基嘧啶
  参考文献：
  名称：

  Synthesis and Biological Study of Some Novel 4-[5-(4,6-Disubstituted-2-thiomethylpyrimidyl)-4′-amino-1,2,4- triazol-3′-yl] thioacetyl-3-arylsydnones

  摘要：

  A series of 4-[5-(4,6-disubstituted-2-thiomethyl pyrimidyl)-4'-amino-1,2-4-triazol-3'-yl]thioacetyl-3-arylsydnones 7a-i were synthesized by the reaction of 5-(4,6-disubstituted-2-thiomethylpyrimidyl)-4-amino-3-mercapto-1,2-4-triazoles 3 with 3-aryl-4-bromoacetyl sydnones 6 in an ethanol medium. The newly synthesized compounds 7a-i were screened for their antibacterial activity against E. coli and Serratia marcesens and for antibacterial activity against Aspergillus niger and Pencillium. Most of the tested compounds showed significant antifungal activity particularly against Pencillium at 10-mu g/mL concentration comparable with that of the standard drug Flukanazole.

  DOI：

  10.1080/10426500601161049

文献信息

• INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE
  申请人：Gandhi Virajkumar B.

  公开号：US20080161280A1

  公开（公告）日：2008-07-03

  Inhibitors of poly(ADP-ribose)polymerase, ways to make them and methods of treating patients using them are disclosed.

  聚(ADP核糖)聚合酶抑制剂、制备方法以及利用它们治疗患者的方法被披露。
• 1,3-Disubstituted and 1,3,3-trisubstituted pyrrolidines as histamine-3 receptor ligands and their therapeutic applications
  申请人：——

  公开号：US20020035103A1

  公开（公告）日：2002-03-21

  Compounds of formula I 1 are useful in treating diseases or conditions prevented by or ameliorated with histamine-3 receptor ligands. Also disclosed are histamine-3 receptor ligand compositions and methods of antagonizing or agonizing histamine-3 receptors.

  公式I1的化合物在治疗由组织胺-3受体配体防止或改善的疾病或病况中非常有用。还公开了组织胺-3受体配体组合物和拮抗或激动组织胺-3受体的方法。
• 1,3-disubstituted and 1,3,3-trisubstituted pyrrolidines as histamine-3 receptor ligands and their therapeutic applications
  申请人：——

  公开号：US20020137931A1

  公开（公告）日：2002-09-26

  Compounds of formula I 1 are useful in treating diseases or conditions prevented by or ameliorated with histamine-3 receptor ligands. Also disclosed are histamine-3 receptor ligand compositions and methods of antagonizing or agonizing histamine-3 receptors.

  公式I1的化合物在治疗由组胺-3受体配体防止或改善的疾病或症状中很有用。还披露了组胺-3受体配体组合物和拮抗或激动组胺-3受体的方法。
• CINNAMOYL COMPOUND AND USE THEREOF
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP1857455A1

  公开（公告）日：2007-11-21

  Disclosed is an extracellular matrix genetranscription inhibitor composition or the like characterized by containing a cinnamoyl compound represented by the formula(I) below: and an inert carrier.

  揭示了一种包含下面式(I)所代表的肉桂酰化合物和惰性载体的细胞外基质基因转录抑制剂组合物或类似物。
• [EN] 1,3-DISUBSTITUTED AND 1,3,3-TRISUBSTITUTED PYRROLIDINES AS HISTAMINE-3 RECEPTOR LIGANDS AND THEIR THERAPEUTIC APPLICATIONS<br/>[FR] PYRROLIDINES 1,3-DISUBSTITUEES ET 1,3,3-TRISUBSTITUEES UTILISEES COMME LIGANDS DU RECEPTEUR DE L'HISTAMINE-3 ET LEURS APPLICATIONS THERAPEUTIQUES
  申请人：ABBOTT LAB

  公开号：WO2002006223A1

  公开（公告）日：2002-01-24

  Compounds of formula (I) are useful in treating diseases or conditions prevented by or ameliorated with histamine-3 receptor ligands. Also disclosed are histamine-3 receptor ligand compositions and methods of antagonizing or agonizing histamine-3 receptors.

  I式化合物可用于治疗由组胺-3受体配体预防或改善的疾病或症状。还公开了组胺-3受体配体组合物以及拮抗或激动组胺-3受体的方法。