3-氨基-4,4,4-三氟丁酸 | 584-20-3

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 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: 3-氨基-4,4,4-三氟丁酸
• 英文名称: 3-amino-4,4,4-trifluorobutyric acid
• 英文别名: 3-amino-4,4,4-trifluorobutanoic acid；(R,S)-3-amino-4,4,4-trifluorobutyric acid；4,4,4-trifluoro-3-aminobutanoic acid；DL-3-Amino-4,4,4-trifluorobutyric acid；3-azaniumyl-4,4,4-trifluorobutanoate
• CAS: 584-20-3
• 化学式: C₄H₆F₃NO₂
• mdl: MFCD00041413
• 分子量: 157.092
• InChiKey: XRXQOEWWPPJVII-UHFFFAOYSA-N

物化性质

• 熔点：
  180-182 °C(lit.)
• 沸点：
  238.3±40.0 °C(Predicted)
• 密度：
  1.3293 (estimate)
• 稳定性/保质期：
  稳定性和反应性： 要避免的物料：氧化物。 要分解的产品：一氧化碳、二氧化碳、氧化氮、氟化氢、氰化氢。

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2922499990
• 储存条件：
  贮存： 将密器密封，并储存在密封的主要容器中，应放置于阴凉、干燥处。

SDS

Name:	3-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym:	3-Trifluoromethyl--alanin
CAS:	584-20-3

Section 1 - Chemical Product MSDS Name:3-Amino-4 4 4-trifluorobutyric acid Material Safety Data Sheet
Synonym:3-Trifluoromethyl--alanin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
584-20-3	3-Amino-4,4,4-trifluorobutyric acid	100.0	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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes 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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately. 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:
Antidote: None reported.

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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 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:
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. Use only in a chemical fume hood.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 584-20-3: 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: No apparent odor.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 185 - 190 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: C4H6F3NO2
Molecular Weight: 157.09

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 584-20-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Amino-4,4,4-trifluorobutyric 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
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: 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# 584-20-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 584-20-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 584-20-3 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-氨基-4,4,4-三氟丁酸 在 盐酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 以4.2 g (100%)的产率得到3-氨基-4,4,4-三氟丁酸甲酯
  参考文献：
  名称：

  Aromatic compounds containing basic and acidic termini useful as

  摘要：

  这项发明涉及含有碱性和酸性末端的新化合物，包含这些化合物的药物组合物，制备这些化合物的方法，以及使用这些化合物的方法，单独或与其他治疗剂结合，用于抑制血小板聚集，作为溶栓剂，和/或用于治疗血栓栓塞性疾病。

  公开号：

  US05563158A1
• 作为产物：
  描述：

  methyl 3-(benzylideneamino)-4,4,4-trifluorobutyrate 在 盐酸 作用下， 反应 6.0h， 生成 3-氨基-4,4,4-三氟丁酸
  参考文献：
  名称：

  Transamination of fluorinated β-keto carboxylic esters. A biomimetic approach to β-polyfluoroalkyl-β-amino acids.

  摘要：

  The base-catalyzed isomerization of N-benzylimines (or enamines) of beta-polyfluoroalkyl-beta-ketocarboxylic esters cleanly affords the N-benzylidene derivatives of beta-polyfluoro-beta-aminocarboxylic esters which are hydrolyzed to corresponding amino acids in high overall yields.

  DOI：

  10.1016/s0040-4039(00)73652-5

文献信息

• [EN] INHIBITORS OF CREATINE TRANSPORT AND USES THEREOF<br/>[FR] INHIBITEURS DE TRANSPORT DE CRÉATINE ET LEURS UTILISATIONS
  申请人：RGENIX INC

  公开号：WO2016176636A1

  公开（公告）日：2016-11-03

  This invention relates to compounds that inhibit creatine transport and/or creatine kinase, pharmaceutical compositions including such compounds, and methods of utilizing such compounds and compositions for the treatment of cancer.

  这项发明涉及抑制肌酸转运和/或肌酸激酶的化合物，包括这些化合物的药物组合物，以及利用这些化合物和组合物治疗癌症的方法。
• [EN] INHIBITORS OF CREATINE TRANSPORT AND USES THEREOF<br/>[FR] INHIBITEURS DE TRANSPORT DE LA CRÉATINE ET LEURS UTILISATIONS
  申请人：RGENIX INC

  公开号：WO2015168465A1

  公开（公告）日：2015-11-05

  This invention relates to compounds that inhibit creatine transport and/or creatine kinase, pharmaceutical compositions including such compounds, and methods of utilizing such compounds and compositions for the treatment of cancer.

  这项发明涉及抑制肌酸转运和/或肌酸激酶的化合物，包括这种化合物的药物组合物，以及利用这种化合物和组合物治疗癌症的方法。
• [EN] REAGENTS FOR THIOL CONJUGATION AND CONJUGATES FORMED THEREFROM<br/>[FR] RÉACTIFS DE CONJUGAISON THIOL ET CONJUGUÉS FORMÉS À PARTIR DE CEUX-CI
  申请人：PROLYNX LLC

  公开号：WO2016025752A1

  公开（公告）日：2016-02-18

  Reagents for preparing stabilized thioethers for in vivo administration are disclosed, along with said thioethers thus prepared.

  用于制备稳定的硫醚以进行体内给药的试剂已经公开，以及因此制备的这些硫醚。
• [EN] GAMMA SECRETASE INHIBITORS<br/>[FR] INHIBITEURS DE LA GAMMA-SECRÉTASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2012138678A1

  公开（公告）日：2012-10-11

  Disclosed herein are compounds of Formula (I) and pharmaceutically acceptable salts thereof, wherein each of the substituents is given the definition as set forth in the specification and claims. Also disclosed are pharmaceutical compositions containing the compound of Formula (I) and use of the compound in the treatment of neurodegenerative diseases or conditions such as Alzheimer's disease.

  本文揭示了化合物的结构式（I）及其药用盐，其中每个取代基的定义如规范和索赔中所述。还揭示了含有结构式（I）化合物的药物组合物，以及该化合物在治疗神经退行性疾病或状况如阿尔茨海默病中的用途。
• Carboxy-substituted imidazo[1,2-a]pyridinecarboxamides and their use
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20140128425A1

  公开（公告）日：2014-05-08

  The present application relates to novel substituted imidazo[1,2-a]pyridine-3-carboxamides, to processes for their preparation, to their use alone or in combinations for the treatment and/or prophylaxis of diseases and to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of cardiovascular disorders.

  本申请涉及新型取代咪唑[1,2-a]吡啶-3-甲酰胺，其制备方法，其单独或组合用于治疗和/或预防疾病以及用于制备用于治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管疾病。