1,2,3,4-四氢异喹啉-3-羧酸 | 67123-97-1

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - α-氨基酸
• 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-3-羧酸
• 中文别名: (S)-1,2,3,4-四氢-3-异喹啉羧酸；1,2,3,4-四氢异喹啉-3(S)-羧酸
• 英文名称: (R,S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• 英文别名: -1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid；1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• CAS: 67123-97-1
• 化学式: C₁₀H₁₁NO₂
• mdl: MFCD00191496
• 分子量: 177.203
• InChiKey: BWKMGYQJPOAASG-UHFFFAOYSA-N

物化性质

• 熔点：
  358°C
• 沸点：
  372.0±42.0 °C(Predicted)
• 密度：
  1.225±0.06 g/cm3(Predicted)
• 溶解度：
  氢氧化钠、水

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933499090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  -20°C冷冻室

SDS

Name:	1 2 3 4-Tetrahydroisoquinoline-3-carboxylic acid 98% Material Safety Data Sheet
Synonym:
CAS:	67123-97-1

Section 1 - Chemical Product MSDS Name:1 2 3 4-Tetrahydroisoquinoline-3-carboxylic acid 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
67123-97-1	1,2,3,4-Tetrahydroisoquinoline-3-carbo	98%	266-580-4

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
Non-irritating to the eyes.
Skin:
Non-irritating to the skin. May be harmful if absorbed through the skin.
Ingestion:
May be harmful if swallowed.
Inhalation:
May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. 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.
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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 67123-97-1: Personal Protective Equipment Eyes: Not available.
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: 321 - 325 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: C10H11NO2
Molecular Weight: 177.0825

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 67123-97-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,2,3,4-Tetrahydroisoquinoline-3-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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
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# 67123-97-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 67123-97-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 67123-97-1 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-3-羧酸 在 sodium hydroxide 、 对甲苯磺酸 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 36.0h， 生成 (R)-(+)-1,2,3,4-四氢异喹啉-3-羧酸
  参考文献：
  名称：

  Efficient Synthesis of Racemic and Enantiomerically Pure 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid and Esters

  摘要：

  在碱催化下，1,2-双（卤甲基）苯 1 a 或 b 与 2-（乙酰氨基）丙二酸二乙酯（2）发生环化反应，随后发生脱羧反应和酰胺裂解反应，制备出了外消旋和光学纯的 1,2,3,4-四氢异喹啉-3-羧酸及酯。对映体的分解是通过与(-)-薄荷醇酯化，然后柱层析分离非对映异构体混合物，或通过与扁桃酸分离苄酯的双酯盐，以及碱催化两种酯的皂化反应来实现的。

  DOI：

  10.1055/s-1992-26325
• 作为产物：
  描述：

  D-苯丙氨酸 在 盐酸 、 聚合甲醛 作用下， 以45%的产率得到1,2,3,4-四氢异喹啉-3-羧酸
  参考文献：
  名称：

  Bisulfite adducts of arginine aldehydes

  摘要：

  这项发明涉及L-精氨酸醛衍生物的亚硫酸氢盐加合物，含有这些加合物的药物配方以及其作为凝血酶抑制剂、凝血抑制剂和血栓栓塞性疾病药物的使用方法。

  公开号：

  US05436229A1

文献信息

• Small molecules for treatment of hypercholesterolemia and related diseases
  申请人：Sircar C. Jagadish

  公开号：US20050277690A1

  公开（公告）日：2005-12-15

  The present invention provides compositions adapted to enhance reverse cholesterol transport in mammals. The compositions are suitable for oral delivery and useful in the treatment and/or prevention of hypercholesterolemia, atherosclerosis and associated cardiovascular diseases.

  本发明提供了适用于增强哺乳动物体内逆向胆固醇转运的组合物。这些组合物适合口服给药，并可用于治疗和/或预防高胆固醇血症、动脉粥样硬化及相关心血管疾病。
• CHIMERIC MELANOCORTIN LIGANDS AND METHODS OF USE THEREOF
  申请人：REGENTS OF THE UNIVERSITY OF MINNESOTA

  公开号：US20180118789A1

  公开（公告）日：2018-05-03

  The invention provides compounds having the general formula I: and salts thereof, wherein the variables Pro, DPro, DPhe, Arg, Trp, X 1 , X 2 , X 3 and X 4 have the meaning as described herein, and compositions containing such compounds and methods for using such compounds and compositions.

  这项发明提供了具有一般式I的化合物及其盐，其中变量Pro、DPro、DPhe、Arg、Trp、X1、X2、X3和X4的含义如本文所述，并包含这种化合物的组合物以及使用这种化合物和组合物的方法。
• BRM TARGETING COMPOUNDS AND ASSOCIATED METHODS OF USE
  申请人：Arvinas Operations, Inc.

  公开号：US20190300521A1

  公开（公告）日：2019-10-03

  The present disclosure relates to bifunctional compounds, which find utility as modulators of SMARCA2 or BRM (target protein). In particular, the present disclosure is directed to bifunctional compounds, which contain on one end a ligand that binds to the Von Hippel-Lindau E3 ubiquitin ligase, and on the other end a moiety which binds the target protein, such that the target protein is placed in proximity to the ubiquitin ligase to effect degradation (and inhibition) of target protein. The present disclosure exhibits a broad range of pharmacological activities associated with degradation/inhibition of target protein. Diseases or disorders that result from aggregation or accumulation of the target protein are treated or prevented with compounds and compositions of the present disclosure.

  本公开涉及双功能化合物，其作为SMARCA2或BRM（靶蛋白）的调节剂具有实用性。具体而言，本公开涉及包含一端结合Von Hippel-Lindau E3泛素连接酶的配体，另一端结合靶蛋白的双功能化合物，使得靶蛋白与泛素连接酶靠近以实现靶蛋白的降解（和抑制）。本公开展示了与靶蛋白降解/抑制相关的广泛药理活性。本公开的化合物和组合物用于治疗或预防由靶蛋白聚集或积累导致的疾病或紊乱。
• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS ET MÉTHODES POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：CIDARA THERAPEUTICS INC

  公开号：WO2018006063A1

  公开（公告）日：2018-01-04

  Compositions and methods for the treatment of bacterial infections include compounds containing dimers of cyclic heptapeptides conjugated to one or more monosaccharide or oligosaccharide moieties. In particular, compounds can be used in the treatment of bacterial infections caused by Gram-negative bacteria.

  用于治疗细菌感染的组合物和方法包括含有环七肽二聚体与一个或多个单糖或寡糖基团结合的化合物。特别是，这些化合物可用于治疗由革兰氏阴性细菌引起的细菌感染。
• Pyrroloquinolones as antiviral agents
  申请人：——

  公开号：US20020055636A1

  公开（公告）日：2002-05-09

  The present invention provides a compound of formula I 1 which is useful as antiviral agents, in particular, as agents against viruses of the herpes family.

  本发明提供了一种化合物，其化学式为I，可用作抗病毒剂，特别是用于抗击疱疹病毒家族的药剂。

表征谱图