spinacine methyl ester dihydrochloride | 114786-39-9

• 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 methyl ester dihydrochloride
• 英文别名: methyl (S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloric acid salt；methyl (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate dihydrochloride；Methyl (S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-C]pyridine-6-carboxylate hcl；methyl (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate;hydrochloride
• CAS: 114786-39-9
• 化学式: C₈H₁₁N₃O₂*2ClH
• 分子量: 254.116
• InChiKey: ZDUUGWUDEMLNOY-RGMNGODLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.02
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  67
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 储存条件：
  | 室温 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (S)-Methyl 4,5,6,7-tetrahydro-3h-imidazo[4,5-c]pyridine-6-carboxylate DiHCl
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: (S)-Methyl 4,5,6,7-tetrahydro-3h-imidazo[4,5-c]pyridine-6-carboxylate DiHCl
CAS number: 114786-39-9

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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: C8H11N3O2.2ClH
Molecular weight: 254.1

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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 methyl ester dihydrochloride 在 selenium(IV) oxide 、 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 生成 3H-咪唑并[4,5-C]吡啶-6-甲酸甲酯
  参考文献：
  名称：

  Thiophene-imidazopyridines

  摘要：

  该发明涉及按照公式(I)的噻吩-咪唑吡啶化合物，其中取代基和符号如描述中所定义。这些化合物是PIk1的抑制剂。

  公开号：

  EP2017277A1
• 作为产物：
  描述：

  L-组氨酸 在 盐酸 、 sodium dihydrogenphosphate 作用下， 反应 15.0h， 生成 spinacine methyl ester dihydrochloride
  参考文献：
  名称：

  L-组氨酸的 Pictet-Spengler 反应。构象限制性 (+)-毛果芸香碱类似物的制备。

  摘要：

  描述了从 L-组氨酸开始的刚性 (+)-毛果芸香碱类似物 4-6 的总区域选择性合成。Pictet-Spengler 缩合用于制备存在于这些三环衍生物结构中的四氢咪唑并吡啶部分。

  DOI：

  10.1246/bcsj.66.191

文献信息

• 4,5,6,7-Tetrahydro-1<i>H</i>-imidazo[4,5-<i>c</i>]pyridine-6-carboxylic acids (spinacines)
  作者：Sylvester Klutchko、John C. Hodges、C. John Blankley、Norman L. Colbry

  DOI：10.1002/jhet.5570280118

  日期：1991.1

  New derivatives of the naturally occurring amino acid 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (spinacine) are reported. These include amide, ester, 5-alkyl and acyl, and regiospecific Nim-alkyl and aralkyl derivatives. Synthesis via the Pictet-Spengler reaction on Nim-substituted histidines is described. Cyclic hydantoin derivatives of spinacines are included.

  报道了天然存在的氨基酸4,5,6,7-四氢-1 H-咪唑并[4,5 - c ]吡啶-6-羧酸（斯皮纳辛）的新衍生物。这些包括酰胺，酯，5-烷基和酰基，和区域专一Ñ IM -烷基和芳烷基衍生物。描述了通过在N个im-取代的组氨酸上的Pictet-Spengler反应进行的合成。包括菠菜碱的环状乙内酰脲衍生物。
• [EN] JAK INHIBITORS CONTAINING A 4-MEMBERED HETEROCYCLIC AMIDE<br/>[FR] INHIBITEURS DE JAK CONTENANT UN AMIDE HÉTÉROCYCLIQUE À 4 CHAÎNONS
  申请人：THERAVANCE BIOPHARMA R&D IP LLC

  公开号：WO2018165392A1

  公开（公告）日：2018-09-13

  The invention provides compounds of formula (I): which contain a 4-membered heterocyclic amide, 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, methods of using such compounds to treat respiratory diseases, and processes and intermediates useful for preparing such compounds.

  该发明提供了式(I)的化合物：其中包含一个4-成员杂环酰胺，其中变量在规范中定义，或其药用可接受盐，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，使用这些化合物治疗呼吸道疾病的方法，以及用于制备这些化合物的过程和中间体。
• CRYSTALLINE HYDRATE OF A JAK INHIBITOR COMPOUND
  申请人：THERAVANCE BIOPHARMA R&D IP, LLC

  公开号：US20210269437A1

  公开（公告）日：2021-09-02

  Provided herein is a crystalline hydrate of the compound of formula 1: Also provides herein are pharmaceutical compositions comprising such crystalline hydrate, methods of using such crystalline hydrate to treat respiratory diseases, and processes useful for preparing such crystalline hydrate.

  本文提供了化合物1的结晶水合物。本文还提供了包括此类结晶水合物的药物组合物，使用此类结晶水合物治疗呼吸系统疾病的方法，以及用于制备此类结晶水合物的有用过程。
• 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。
• [EN] HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE<br/>[FR] INHIBITEURS DE L'INTEGRASE DU VIH, COMPOSITIONS PHARMACEUTIQUES ET METHODES D'UTILISATION
  申请人：PFIZER

  公开号：WO2004039803A3

  公开（公告）日：2004-09-16