2-(2-氟苯基)肼-1-硫代羰酰胺 | 34491-29-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-(2-氟苯基)肼-1-硫代羰酰胺
• 中文别名: 2-(4-氯苯基)-噻唑烷-4-羧酸；2-(4-氯苯基)噻唑烷-4-羧酸
• 英文名称: 2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• 英文别名: 2-(4'-Chlorphenyl)-4-thiazolidincarbonsaeure；2-<4-Chlor-phenyl>-thiazolidin-4-carbonsaeure；2-(4-chloro-phenyl)-thiazolidine-4-carboxylic acid；N,S-(4-chloro-benzylidene)-cysteine；2-(4-Chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
• CAS: 34491-29-7
• 化学式: C₁₀H₁₀ClNO₂S
• mdl: MFCD00278428
• 分子量: 243.714
• InChiKey: LESQASCTNMKKPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  156-185 °C (decomp)
• 沸点：
  458.3±45.0 °C(Predicted)
• 密度：
  1.411±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	2-(4-Chlorophenyl)-1 3-thiazolane-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	34491-29-7

Section 1 - Chemical Product MSDS Name:2-(4-Chlorophenyl)-1 3-thiazolane-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
34491-29-7	2-(4-Chlorophenyl)-1,3-thiazolane-4-ca	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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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.
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. Wash mouth out with 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:
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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 breathing dust, vapor, mist, or gas. 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 cool, dry place. Store in a tightly closed container.

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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# 34491-29-7: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 150 - 152 deg C
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: C10H10ClNO2S
Molecular Weight: 243.71

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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.
Incompatibilities with Other Materials:
Strong oxidizing agents.
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# 34491-29-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Chlorophenyl)-1,3-thiazolane-4-carboxylic acid - 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
No information available.
IMO
No information available.
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 34491-29-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 34491-29-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 34491-29-7 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-(2-氟苯基)肼-1-硫代羰酰胺 、 N-allyl-N-(2-oxoethyl)benzenesulfonamide 以 甲苯 为溶剂， 反应 2.5h， 以71%的产率得到2-(4-Chlorophenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-a]pyrrolo[4,5-c]pyrrole
  参考文献：
  名称：

  吡咯并[3,4- b ]吡咯和全氢噻唑并[3'，4'-2,3]吡咯并[4,5- c ]吡咯的合成

  摘要：

  研究了各种N-链烯基醛与一些环状和非环状氨基酸的1，3-偶极环加成反应。合成了一些具有关键醛和烯丙基链位置的关键磺酰胺，并对其进行了有效的分子内偶氮甲内酯环加成反应，生成了一系列吡咯并[3,4- b ]吡咯及其N-1–C-2衍生物，以及一系列新型杂环三环化合物perhydrothiazolo [3'，4'-2,3] pyrrolo [4,5- c ]吡咯，收率高。发现分子内环加成反应在所有情况下都是高度立体选择性的，仅形成顺式稠合的环加合物。

  DOI：

  10.1016/j.tet.2008.04.063

文献信息

• Mechanism-based inhibitors of transthyretin amyloidosis: studies with biphenyl ethers and structural templates
  申请人：Surolia Avadhesha

  公开号：US20100190832A1

  公开（公告）日：2010-07-29

  Transthyretin (TTR), a tetrameric thyroxine (T4) carrier protein, is associated with a variety of amyloid diseases. Derivative of biphenyl ethers (BPE), which are shown to interact with a high affinity to its T4 binding site thereby preventing its aggregation and fibrillogenesis. They prevent fibrillogenesis by stabilizing the tetrameric ground state of transthyretin. Two compounds (2-(5-mercapto-[1,3,4]oxadiazol-2-yl)-phenol and 2,3,6-trichloro-N-(4H-[1,2,4]triazol-3-yl) exhibit the ability to arrest TTR amyloidosis. The dissociation constants for the binding of BPEs and compound 11 and 12 to TTR correlate with their efficacies of inhibiting amyloidosis. They also have the ability to inhibit the elongation of intermediate fibrils as well as show nearly complete (>90%) disruption of the preformed fibrils. Biphenyl ethers and compounds 11 and 12 as very potent inhibitors of TTR fibrillization and inducible cytotoxicity.
• [EN] HETEROCYCLIC CARBOXYLIC ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITION FOR INHIBITING LIPID ACCUMULATION CONTAINING SAME<br/>[FR] DÉRIVÉS D'ACIDE CARBOXYLIQUE HÉTÉROCYCLIQUE ET COMPOSITION PHARMACEUTIQUE LES CONTENANT POUR INHIBER L'ACCUMULATION DES LIPIDES
  申请人：CRYSTAL GENOMICS INC

  公开号：WO2008117982A1

  公开（公告）日：2008-10-02

  [EN] The present invention relates to a novel heterocyclic carboxylic acid derivative, or a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising the same as an active ingredient for inhibiting the accumulation of lipids in the body.
  [FR] La présente invention porte sur un nouveau dérivé d'acide carboxylique hétérocyclique ou sur un sel pharmaceutiquement acceptable de celui-ci, et sur une composition pharmaceutique comprenant celui-ci comme ingrédient actif pour inhiber l'accumulation de lipides dans le corps.
• Synthesis of pyrrolo[3,4-b]pyrroles and perhydrothiazolo[3′,4′-2,3]pyrrolo[4,5-c]pyrroles
  作者：Mahalingam Poornachandran、Raghavachary Raghunathan

  DOI：10.1016/j.tet.2008.04.063

  日期：2008.6

  alkenyl aldehydes with some cyclic and acyclic amino acids have been studied. Some key sulfonamides having strategically positioned aldehyde and olefinic tether have been synthesized and effectively subjected to intramolecular azomethine ylide cycloaddition reaction resulting in a series of pyrrolo[3,4-b]pyrrole and its N-1–C-2 derivatives, and a series of novel heterotricyclic compounds, perhydrothiazolo[3′

  研究了各种N-链烯基醛与一些环状和非环状氨基酸的1，3-偶极环加成反应。合成了一些具有关键醛和烯丙基链位置的关键磺酰胺，并对其进行了有效的分子内偶氮甲内酯环加成反应，生成了一系列吡咯并[3,4- b ]吡咯及其N-1–C-2衍生物，以及一系列新型杂环三环化合物perhydrothiazolo [3'，4'-2,3] pyrrolo [4,5- c ]吡咯，收率高。发现分子内环加成反应在所有情况下都是高度立体选择性的，仅形成顺式稠合的环加合物。