6-氯吡啶-2-甲酸叔丁酯 | 1280786-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 6-氯吡啶-2-甲酸叔丁酯
• 英文名称: tert-butyl 6-chloropyridine-2-carboxylate
• 英文别名: tert-Butyl 6-chloropicolinate
• CAS: 1280786-59-5
• 化学式: C₁₀H₁₂ClNO₂
• 分子量: 213.664
• InChiKey: DVPHJLOQDYBPAW-UHFFFAOYSA-N

物化性质

• 沸点：
  304.2±22.0 °C(Predicted)
• 密度：
  1.173±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 6-chloropicolinate
Synonyms: t-Butyl 6-chloro-2-pyridinecarboxylate

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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: tert-Butyl 6-chloropicolinate
CAS number: 1280786-59-5

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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, refrigerated.
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: C10H12ClNO2
Molecular weight: 213.7

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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：

  6-氯吡啶-2-甲酸叔丁酯 在 草酰氯 、 palladium 10% on activated carbon 、 氢气 、 三乙酰氧基硼氢化钠 、 sodium hydride 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 mineral oil 为溶剂， 20.0~80.0 ℃ 、8.0 MPa 条件下， 反应 104.0h， 生成 6-{[1-(azepan-4-yl)piperidin-4-yl]oxy}-N-(pyridin-4-yl)pyridine-2-carboxamide
  参考文献：
  名称：

  CXCR4 Receptor Antagonists

  摘要：

  披露了一些对CXCR4受体具有拮抗作用的化合物。

  公开号：

  US20130289020A1
• 作为产物：
  描述：

  6-氯吡啶-2-羧酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 21.0h， 生成 6-氯吡啶-2-甲酸叔丁酯
  参考文献：
  名称：

  CXCR4 Receptor Antagonists

  摘要：

  披露了一些对CXCR4受体具有拮抗作用的化合物。

  公开号：

  US20130289020A1

文献信息

• COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20180016267A1

  公开（公告）日：2018-01-18

  Compounds of formula I defined herein act both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists and are useful for the prevention and/or treatment of broncho-obstructive or inflammatory diseases.

  本处定义的I式化合物既作为肌肉收缩受体拮抗剂，又作为β2肾上腺素受体激动剂，可用于预防和/或治疗支气管阻塞或炎症性疾病。
• [EN] CXCR4 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR CXCR4
  申请人：PROXIMAGEN LTD

  公开号：WO2012049277A1

  公开（公告）日：2012-04-19

  The compounds of formula (I) are antagonists of the CXCR4 receptor Wherein R1 , X, Y and R2 are as defined in the claims.

  式(I)的化合物是CXCR4受体的拮抗剂，其中R1、X、Y和R2如权利要求中所定义。
• SUBSTITUTED 5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-3(2H)-ONES AND 2,5,6,7-TETRAHYDRO-3H-PYRROLO[2,1-C][1,2,4]TRIAZOL-3-ONES, AND USE THEREOF
  申请人：BAYER AKTIENGESELLSCHAFT

  公开号：US20190160048A1

  公开（公告）日：2019-05-30

  The present application relates to novel substituted 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-ones and 2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-ones, to processes for preparation thereof, to the use thereof, alone or in combinations, for treatment and/or prophylaxis of diseases, and to the use thereof for production of medicaments for treatment and/or prophylaxis of diseases, especially for treatment and/or prophylaxis of lung inflammation disorders.

  该申请涉及新颖的取代5,6,7,8-四氢[1,2,4]三唑并[4,3-a]吡啶-3(2H)-酮和2,5,6,7-四氢-3H-吡咯[2,1-c][1,2,4]三唑-3-酮，其制备方法，以及其单独或组合使用用于治疗和/或预防疾病，以及其用于生产用于治疗和/或预防疾病的药物，特别是用于治疗和/或预防肺部炎症性疾病。
• [EN] CRYSTALLINE FORM OF 6-[4-[1-(PROPAN-2-YL)PIPERIDIN-4-YL]-1,4-DIAZEPAN-1-YL]-N-(PYRDIN-4-YL)PYRIDINE-2-CARBOXAMIDE<br/>[FR] FORME CRISTALLINE DE 6-[4-[1-(PROPAN-2-YL)PIPÉRIDIN-4-YL]-1,4-DIAZÉPAN-1-YL]-N-(PYRDIN-4-YL) PYRIDINE-2-CARBOXAMIDE
  申请人：PROXIMAGEN LLC

  公开号：WO2020222189A1

  公开（公告）日：2020-11-05

  This invention relates to a novel crystalline form of a compound of Formula (I), which is 6-4-[1 -(propan-2 -yl)piperidin-4-yl]-1,4-diazepan-1 -yl}-N-(pyridin-4- yl)pyridine-2-carboxamide, and pharmaceutical compositions including the crystalline form. It also relates to the uses of such compositions, and to processes for the preparation of the crystalline forms and the compositions.

  这项发明涉及一种化合物的新颖晶体形式，该化合物的分子式为（I）6-4-[1-(异丙基)哌啶-4-基]-1,4-二氮杂辛-1-基}-N-(吡啶-4-基)吡啶-2-甲酰胺，以及包括该晶体形式的药物组合物。它还涉及这些组合物的用途，以及用于制备晶体形式和组合物的工艺。
• [EN] CRYSTALLINE FORM OF 6-[4-[1 -(PROPAN-2-YL)PIPERIDIN-4-YL]-1,4-DIAZEPAN-1 -YL]-N-(PYRDIN-4-YL)PYRIDINE-2-CARBOXAMIDE<br/>[FR] FORME CRISTALLINE DU 6-[4-[1-(PROPAN-2-YL)PIPÉRIDIN-4-YL]-1,4-DIAZÉPAN-1-YL]-N-(PYRDIN-4-YL)PYRIDINE-2-CARBOXAMIDE
  申请人：PROXIMAGEN LLC

  公开号：WO2020222190A1

  公开（公告）日：2020-11-05

  This invention relates to a novel crystalline form of a compound of Formula (I), which is 6-4-[1 -(propan-2 -yl)piperidin-4-yl]-1,4-diazepan-1 -yl}-N-(pyridin-4- yl)pyridine-2-carboxamide, and pharmaceutical compositions including the crystalline form. It also relates to the uses of such compositions, and to processes for the preparation of the crystalline forms and the compositions.

  本发明涉及一种化合物I的新晶体形式，其化学式为6-4-[1-(异丙基)哌啶-4-基]-1,4-二氮杂环-1-基}-N-(吡啶-4-基)吡啶-2-羧酰胺，以及包括该晶体形式的制药组合物。还涉及该组合物的用途，以及制备该晶体形式和组合物的方法。