spinacine hydrochloride | 88980-06-7

• 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
• 英文名称: spinacine hydrochloride
• 英文别名: spinacine monohydrochloride；(S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid, hydrochloride salt；4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid;hydrochloride
• CAS: 88980-06-7
• 化学式: C₇H₉N₃O₂*ClH
• mdl: MFCD19707881
• 分子量: 203.628
• InChiKey: IJWPDVGZOCCGRA-UHFFFAOYSA-N

物化性质

• 熔点：
  286-287 °C (decomp)

计算性质

• 辛醇/水分配系数(LogP)：
  -3.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  78
• 氢给体数：
  4
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (6S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid, HCl
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: (6S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid, HCl
CAS number: 88980-06-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H9N3O2.ClH
Molecular weight: 203.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  spinacine hydrochloride 在 盐酸 、 selenium(IV) oxide 作用下， 以 溶剂黄146 为溶剂， 反应 3.25h， 生成 3H-咪唑并[4,5-C]吡啶-6-甲酸甲酯
  参考文献：
  名称：

  Biomimetic approach to potential benzodiazepine receptor agonists and antagonists

  摘要：

  Several beta-carbolines, isoquinolines, imidazopyridines , and canthin -6-ones prepared in biomimetic fashion were tested for their ability to bind to the benzodiazepine receptor. Methyl isoquinoline-3-carboxylate, methyl 6,7- dimethoxyisoquinoline -3-carboxylate (3b) 1-phenyl-3- carbomethoxyimidazopyridine , (6B,) and canthin -6- one ( 13a ) bound with moderate affinities, while 2- carbomethoxycanthin -6- one ( 13b ) bound to benzodiazepine receptors with an affinity comparable to several pharmacologically active benzodiazepines. The potency of 13b suggests that the benzodiazepine receptor(s) can tolerate substitution at positions 1 and 9 of a beta-carboline without loss of activity if the substituents are trigonal and maintain a planar topography. Moreover, displacement of the carbonyl group by two atoms from the aromatic ring (C) of the beta-carboline skeleton caused a marked decrease in binding to the benzodiazepine receptor. This observation supports the hypothesis that maximum binding affinity of beta-carbolines is achieved when the carbonyl group at position 3 is attached directly to the aromatic pyridine ring.

  DOI：

  10.1021/jm00371a002
• 作为产物：
  描述：

  聚合甲醛 、 L-组氨酸盐酸盐 以 水 为溶剂， 反应 1.0h， 以95%的产率得到spinacine hydrochloride
  参考文献：
  名称：

  Biomimetic approach to potential benzodiazepine receptor agonists and antagonists

  摘要：

  Several beta-carbolines, isoquinolines, imidazopyridines , and canthin -6-ones prepared in biomimetic fashion were tested for their ability to bind to the benzodiazepine receptor. Methyl isoquinoline-3-carboxylate, methyl 6,7- dimethoxyisoquinoline -3-carboxylate (3b) 1-phenyl-3- carbomethoxyimidazopyridine , (6B,) and canthin -6- one ( 13a ) bound with moderate affinities, while 2- carbomethoxycanthin -6- one ( 13b ) bound to benzodiazepine receptors with an affinity comparable to several pharmacologically active benzodiazepines. The potency of 13b suggests that the benzodiazepine receptor(s) can tolerate substitution at positions 1 and 9 of a beta-carboline without loss of activity if the substituents are trigonal and maintain a planar topography. Moreover, displacement of the carbonyl group by two atoms from the aromatic ring (C) of the beta-carboline skeleton caused a marked decrease in binding to the benzodiazepine receptor. This observation supports the hypothesis that maximum binding affinity of beta-carbolines is achieved when the carbonyl group at position 3 is attached directly to the aromatic pyridine ring.

  DOI：

  10.1021/jm00371a002

文献信息

• DIMETHYL AMINO AZETIDINE AMIDES AS JAK INHIBITORS
  申请人：THERAVANCE BIOPHARMA R&D IP, LLC

  公开号：US20200071323A1

  公开（公告）日：2020-03-05

  The invention provides compounds of formula (I): where the variables are defined in the specification, or a pharmaceutically-acceptable salt thereof, that are useful as JAK kinase inhibitors. The invention also provides pharmaceutical compositions comprising such compounds and methods of using such compounds to treat respiratory diseases.

  该发明提供了公式（I）的化合物：其中变量在规范中定义，或其药用盐，这些化合物可用作JAK激酶抑制剂。该发明还提供了包含这些化合物的药物组合物以及使用这些化合物治疗呼吸道疾病的方法。
• Cyclic and heterocyclic N-substituted &agr;-iminohydroxamic and carboxyclic acids
  申请人：Aventis Pharma Deutschland GmbH

  公开号：US06207672B1

  公开（公告）日：2001-03-27

  Compounds of the formula I are suitable for preparing pharmaceuticals for the treatment of disorders in the course of which is involved an increased activity of matrix-degrading metalloproteinases.

  式I的化合物适用于制备用于治疗在其中涉及基质降解金属蛋白酶活性增加的疾病的药物。
• Cyclic and heterocyclic N-substituted alpha-iminohydroxamic and -carboxylic acids
  申请人：Hoechst Aktiengesellschaft

  公开号：US20010011134A1

  公开（公告）日：2001-08-02

  Cyclic and heterocyclic N-substituted &agr;-iminohydroxamic and -carboxylic acids Compounds of the formula I 1 are suitable for preparing pharmaceuticals for the treatment of disorders in the course of which is involved an increased activity of matrix-degrading metalloproteinases.

  公式I1的环状和杂环N-取代α-亚氨基羟酰胺和-羧酸化合物，适用于制备用于治疗涉及基质降解金属蛋白酶活性增加的疾病的药物。
• Cain, Michael; Guzman, Fil; Cook, James M., Heterocycles, 1982, vol. 19, # 6, p. 1003 - 1007
  作者：Cain, Michael、Guzman, Fil、Cook, James M.、Rice, Kenner C.、Skolnick, Phil

  DOI：——

  日期：——
• 4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine derivatives and analogs having antihypertensive activity
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0245637B1

  公开（公告）日：1991-10-16