1,2,3,4-四氢异喹啉-1-乙酸 | 105400-81-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 中文名称: 1,2,3,4-四氢异喹啉-1-乙酸
• 英文名称: 2-(1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid
• 英文别名: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid；(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid；1,2,3,4-tetrahydroisoquinoline-1-acetic acid；(1,2,3,4-tetrahydro-isoquinolin-1-yl)-acetic acid；1,2,3,4-Tetrahydroisochinolinium-essigsaeure；2-(1,2,3,4-Tetrahydroisoquinolin-2-ium-1-yl)acetate
• CAS: 105400-81-5
• 化学式: C₁₁H₁₃NO₂
• mdl: MFCD00215024
• 分子量: 191.23
• InChiKey: BUAVPRGEIAVFBF-UHFFFAOYSA-N

物化性质

• 熔点：
  248-251 °C
• 沸点：
  326.97°C (rough estimate)
• 密度：
  1.1258 (rough estimate)
• 稳定性/保质期：
  <p>遵照规定使用和储存，则不会分解。</p>

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S24/25
• 海关编码：
  2933499090
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	1 2 3 4-Tetrahydroisoquinoline-1-Acetic Acid 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	105400-81-5

Section 1 - Chemical Product MSDS Name:1 2 3 4-Tetrahydroisoquinoline-1-Acetic Acid 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
105400-81-5	1,2,3,4-Tetrahydroisoquinoline-1-Aceti	98%	unlisted

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. 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:

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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. Use agent most appropriate to extinguish fire.

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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. Use with adequate ventilation.
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.
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# 105400-81-5: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 248 - 251 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: soluble in water
Specific Gravity/Density:
Molecular Formula: C11H13NO2
Molecular Weight: 191.0965

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
No information found.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 105400-81-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,2,3,4-Tetrahydroisoquinoline-1-Acetic 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 105400-81-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 105400-81-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 105400-81-5 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：

  1,2,3,4-四氢异喹啉-1-乙酸 在 甲烷磺酸 、 phosphorus pentoxide 作用下， 反应 0.5h， 生成 4,6,7,8-四氢-1H,3H-喹啉-2,5-二酮
  参考文献：
  名称：

  苄胺抑制苯乙醇胺N-甲基转移酶的构象和空间方面。

  摘要：

  苄胺（BA）类化合物是苯乙醇胺N-甲基转移酶的有效抑制剂（PNMT，EC 2.1.1.28）。通过将氨基甲基侧链掺入1,2,3,4-四氢异喹啉（THIQ）或2,3,4,5-四氢-1H-2-苯并）庚因（THBA）中，限制了氨基甲基侧链的效力作为抑制剂，表明在BA与活性位点结合中的构象作用；但是，这些环系统仍然保持高度的灵活性。我们合成了一系列由苄基胺构象定义的类似物，以探讨该类配体对PNMT抑制的构象影响以及空间体积的影响。此外，1，3，合成了4-甲基取代的THIQ和4-甲基取代的THIQ，并作为该环系统的空间体积耐受性的灵活模型进行了评估。在THIQ的任一苄基位置上被甲基取代会降低作为PNMT抑制剂的活性；然而，相对于THIQ本身，3-甲基-THIQ作为抑制剂表现出增强的活性。类似物4-8中BA侧链的完全构象限制导致抑制剂效力的显着损失。我们将此效应归因于杂环系统上方（或下方）的烷基桥接单

  DOI：

  10.1021/jm00397a029
• 作为产物：
  描述：

  3,4-二氢异喹啉 、 丙二酸 反应 1.0h， 以88%的产率得到1,2,3,4-四氢异喹啉-1-乙酸
  参考文献：
  名称：

  The Reaction of 3,4-Dihydroisoquinolines With Malonic Acid and Its Derivatives

  摘要：

  各种 3,4-二氢异喹啉与丙二酸反应可以得到相应的 1,2,3,4-四氢-1-异喹啉乙酸，收率很高，而与氰基乙酸和丙二酸半乙酯反应则可以分别得到 1,2,3,4-四氢-1-异喹啉乙腈和 1,2,3,4-四氢-1-异喹啉乙酸酯。在此反应中使用其他不能脱羧的 1,3-二羰基，可得到正常的加成产物。

  DOI：

  10.1055/s-1987-33431

文献信息

• Substituted Sulfonamide Compounds
  申请人：MERLA Beatrix

  公开号：US20080312231A1

  公开（公告）日：2008-12-18

  Substituted sulfonamide compounds corresponding to formula I pharmaceutical compositions comprising them, a process for preparing them, and the use of such compounds to treat or inhibit pain and other disorders or disease states.

  将与式I相对应的磺胺化合物替代物 包括它们的药物组合物，制备它们的方法，以及利用这些化合物来治疗或抑制疼痛和其他疾病或疾病状态。
• Pyrido [2,1-a] isoquinoline derivatives
  申请人：——

  公开号：US20040259903A1

  公开（公告）日：2004-12-23

  The present invention provides compounds of formula (I) 1 wherein R 1 , R 2 , R 3 and R 4 are as indicated in the description, or a pharmaceutically acceptable salt thereof. The compounds are useful for the treatment of diseases which are associated with DPP-IV, such as diabetes, particularly non-insulin dependent diabetes mellitus, and impaired glucose tolerance.

  本发明提供了式（I）的化合物，其中R1、R2、R3和R4如描述中所示，或其药学上可接受的盐。这些化合物可用于治疗与DPP-IV相关的疾病，如糖尿病，特别是非胰岛素依赖型糖尿病和糖耐量受损。
• [EN] SUBSTITUTED CYCLOLAKYLS AS MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] CYCLOLALKYLES SUBSTITUÉS EN TANT QUE MODULATEURS DE LA VOIE DE STRESS INTÉGRÉE
  申请人：CALICO LIFE SCIENCES LLC

  公开号：WO2020223536A1

  公开（公告）日：2020-11-05

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases, disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾病和症状的化合物、组合物和方法。
• [EN] OXADIAZOLE DERIVATIVES ACTIVE ON SPHINGOSINE-1-PHOSPHATE (SIP)<br/>[FR] DÉRIVÉS D'OXADIAZOLE ACTIFS SUR LA SPHINGOSINE-1-PHOSPHATE (S1P)
  申请人：GLAXO GROUP LTD

  公开号：WO2009080728A1

  公开（公告）日：2009-07-02

  The present application discloses oxadiazole based compounds of Formula (I) active o sphingosine-1-phosphate (S1 P) in particular useful to treat lupus erythematosus. A is phenyl or a 5 or 6-membered heteroaryl ring; B is selected from one of the following; Formulae: (a) (b) (c)

  本申请披露了一种基于噁二唑的化合物，其化学式为（I），活性为鞘氨醇-1-磷酸（S1P），特别适用于治疗红斑狼疮。其中，A为苯基或5或6元杂环芳基环；B从以下式中选取：(a)、(b)、(c)。
• 5-HT7 Receptor antagonists
  申请人：LABORATORIOS DEL DR. ESTEVE, S.A.

  公开号：EP1676840A1

  公开（公告）日：2006-07-05

  The invention relates to compounds of structure (I) having pharmacological activity towards the 5-HT7 receptor, and more particularly to some 2,2a,4,5-tetrahydro-1H-3-aza-acenaphthylen substituted sulfonamide compounds, to processes of preparation of such compounds, to pharmaceutical compositions comprising them, and to their use for the treatment and or prophylaxis of a disease in which 5-HT is involved, such as CNS disorders.

  该发明涉及具有结构（I）的化合物，对5-HT7受体具有药理活性，更具体地涉及一些2,2a,4,5-四氢-1H-3-氮杂蒽烯取代磺酰胺化合物，制备这些化合物的方法，包含它们的药物组合物，以及它们用于治疗和/或预防涉及5-HT的疾病，如中枢神经系统疾病。