2-氯甲基噁唑并[4,5-b]吡啶 | 110704-34-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶唑并吡啶类
• 中文名称: 2-氯甲基噁唑并[4,5-b]吡啶
• 中文别名: 2-氯甲基唑并[4,5-B]吡啶；1-环丁基哌啶-4-胺；2-氯甲基恶唑并[4,5-B]吡啶；2-(氯甲基)-1,3-恶唑并[4,5-b]吡啶
• 英文名称: 2-(chloromethyl)[1,3]oxazolo[4,5-b]pyridine
• 英文别名: 2-(chloromethyl)oxazole<4,5-b>pyridine；2-chloromethyloxazolo<4,5-b>pyridine；2-chloromethyl-oxazolo[4,5-b]pyridine；2-chloromethyloxazolo[4,5-b]pyridine；2-(Chloromethyl)oxazolo[4,5-b]pyridine；2-(chloromethyl)-[1,3]oxazolo[4,5-b]pyridine
• CAS: 110704-34-2
• 化学式: C₇H₅ClN₂O
• mdl: MFCD06659615
• 分子量: 168.583
• InChiKey: MUBURDYXGKXMFA-UHFFFAOYSA-N

物化性质

• 熔点：
  115-118 °C
• 沸点：
  252.5±20.0 °C(Predicted)
• 密度：
  1.399±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Chloromethyl)-1,3-oxazolo[4,5-b]pyridine
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: 2-(Chloromethyl)-1,3-oxazolo[4,5-b]pyridine
CAS number: 110704-34-2

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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: C7H5ClN2O
Molecular weight: 168.6

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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：

  (3R)-3-{[(1-phenylcycloheptyl)carbonyl]oxy}-1-azabicyclo[2.2.2]octane 、 2-氯甲基噁唑并[4,5-b]吡啶 以 乙腈 为溶剂， 反应 0.08h， 生成 (R)-1-oxazolo[4,5-b]pyridin-2-ylmethyl-3-(1-phenylcycloheptanecarbonyloxy)-1-azoniabicyclo[2.2.2]octane chloride
  参考文献：
  名称：

  [EN] QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC RECEPTOR ANTAGONISTS FOR THE TREATMENT OF ASTHMA AND CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD)
  [FR] DÉRIVÉS DE QUINUCLIDINE ET LEUR UTILISATION COMME ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES POUR LE TRAITEMENT DE L'ASTHME ET DE LA BRONCHOPNEUMOPATHIE CHRONIQUE OBSTRUCTIVE (BPCO)

  摘要：

  本发明提供式(I)化合物，其中R1、R2、R3、R4、R5、Het1、n、Y和X如说明书中所定义，制备这些化合物的方法，含有这些化合物的药物组合物，制备药物组合物的方法，它们在治疗中的用途，以及用于制备它们的中间体。

  公开号：

  WO2009139709A1
• 作为产物：
  描述：

  2-氨基-3-羟基吡啶 、 2-氯-1,1,1-三乙氧基乙烷 在 水 、 异丙醇 作用下， 以 二乙二醇二甲醚 为溶剂， 反应 1.0h， 生成 2-氯甲基噁唑并[4,5-b]吡啶
  参考文献：
  名称：

  Certain chlorination process for preparing 2-chloro-1,1,1-(C.sub.1 -C.sub.6

  摘要：

  2-氯-1,1,1-三(C.sub.1-C.sub.6)烷氧乙烷是通过使用N-氯代琥珀酰亚胺或在吡啶和氯代烃共溶剂中使用氯气进行氯化反应而制备出对应的三(C.sub.1-C.sub.6)烷氧乙烷得到的。

  公开号：

  US04748280A1

文献信息

• Fused bicyclic aromatic compounds that are useful in treating sexual dysfunction
  申请人：Cowart D. Marlon

  公开号：US20060172995A1

  公开（公告）日：2006-08-03

  The present invention relates to the use of compounds of formula (I) for the treatment of sexual dysfunction and to compositions containing compounds of formula (I) for the treatment of sexual dysfunction, wherein A, L, D and B, are as described in the specification.

  本发明涉及使用公式(I)化合物的用途，用于治疗性功能障碍，以及包含用于治疗性功能障碍的公式(I)化合物的组合物，其中A、L、D和B如说明书中所述。
• Synthesis and evaluation of 2-pyridinone derivatives as HIV-1-specific reverse transcriptase inhibitors. 2. Analogs of 3-aminopyridin-2(1H)-one
  作者：Walfred S. Saari、John S. Wai、Thorsten E. Fisher、Craig M. Thomas、Jacob M. Hoffman、Clarence S. Rooney、Anthony M. Smith、James H. Jones、Dona L. Bamberger

  DOI：10.1021/jm00099a007

  日期：1992.10

  A series of nonnucleoside 3-aminopyridin-2(1H)-one derivatives was synthesized and evaluated for HIV-1 RT inhibitory properties. Several analogs proved to be potent and highly selective antagonists with in vitro IC50 values as low as 19 nM in the enzyme assay using rC.dG as template-primer. Two compounds from this series, 3-[[(4,7-dimethylbenzoxazol-2-yl)methyl]-amino]-5-ethyl-6-methy lpyridin-2(1H)-one

  合成了一系列非核苷3-氨基吡啶-2（1H）-一衍生物，并评估了其对HIV-1 RT的抑制作用。在使用rC.dG作为模板引物的酶分析中，几种类似物被证明是有效的高选择性拮抗剂，体外IC50值低至19 nM。该系列中的两种化合物，3-[[[（4,7-二甲基苯并恶唑-2-基）甲基]-氨基] -5-乙基-6-甲基吡啶2-2（1H）-一个（34，L-697,639）和相应的4,7-二氯类似物（37，L-697,661）在浓度为25-50 nM的MT4细胞培养物中可抑制HIV-1 IIIb感染的传播达95％，并被选作临床试验的抗病毒药。
• [EN] FUSED BICYCLIC AROMATIC COMPOUNDS THAT ARE USEFUL IN TREATING SEXUAL DYSFUNCTION<br/>[FR] COMPOSES AROMATIQUES BICYCLIQUES CONDENSES UTILES DANS LE TRAITEMENT DE DYSFONCTIONNEMENT SEXUEL
  申请人：ABBOTT LAB

  公开号：WO2003101994A1

  公开（公告）日：2003-12-11

  The present invention relates to the use of compounds of formula (I) for the treatment of sexual dysfunction and to compositions containing compounds of formula (I) for the treatment of sexual dysfunction.

  本发明涉及使用化合物(I)的治疗性功能障碍，并涉及含有化合物(I)的组合物用于治疗性功能障碍。
• Process for preparing chloromethyl thiazoles or oxazoles, and
  申请人：Pfizer Inc.

  公开号：US04723010A1

  公开（公告）日：1988-02-02

  Chloromethyl group substituted heterocyclic compounds of the formulae ##STR1## wherein X is O or S; Y together with the two carbons to which Y is attached forms phenyl, pyridyl or pyrimidyl, each of which may be substituted by R; R is one of iodo or trifluoromethylthio or one or two of fluoro, chloro, bromo, (C.sub.1 -C.sub.4)alkyl, (C.sub.1 -C.sub.4)alkoxy, (C.sub.1 -C.sub.4)alkylthio, (C.sub.1 -C.sub.4)alkylsulfinyl, (C.sub.1 -C.sub.4)alkylsulfonyl or trifluoromethyl; and R.sup.1 is hydrogen or R, are prepared by reacting a bifunctional compound of the formulae ##STR2## with a 2-chloro-1,1,1-tri(C.sub.1 -C.sub.6)alkoxyethane. Most of the compounds of formulae I and II are novel. These compounds are intermediates of use in the preparation of compounds having pharmaceutical activity. The 2-chloro-1,1,1-tri(C.sub.1 -C.sub.6)alkoxyethanes are prepared from the corresponding tri(C.sub.1 -C.sub.6)alkoxyethanes by chlorination with N-chlorosuccinimide or with chlorine in pyridine and a chlorohydrocarbon cosolvent.

  式为##STR1##的氯甲基取代的杂环化合物，其中X为O或S; Y与Y附着的两个碳形成苯基、吡啶基或嘧啶基，每个基团都可以被R取代; R为碘或三氟甲硫基或一到两个氟、氯、溴、(C.sub.1-C.sub.4)烷基、(C.sub.1-C.sub.4)烷氧基、(C.sub.1-C.sub.4)烷硫基、(C.sub.1-C.sub.4)烷基亚砜基、(C.sub.1-C.sub.4)烷基磺酰基或三氟甲基之一; R.sup.1为氢或R，通过将式为##STR2##的双官能团化合物与2-氯-1,1,1-三(C.sub.1-C.sub.6)烷氧基乙烷反应制备而成。大多数I和II式化合物是新的。这些化合物是制备具有药物活性的化合物的中间体。2-氯-1,1,1-三(C.sub.1-C.sub.6)烷氧基乙烷是通过使用N-氯代琥珀酰亚胺或在吡啶和氯代烃共溶剂中使用氯气进行氯化制备的。
• Certain chlorination process for preparing 2-chloro-1,1,1-(C.sub.1 -C.sub.6
  申请人：Pfizer Inc.

  公开号：US04748280A1

  公开（公告）日：1988-05-31

  The 2-chloro-1,1,1-tri(C.sub.1 -C.sub.6)alkoxyethanes are prepared from the corresponding tri(C.sub.1 -C.sub.6)alkoxyethanes by chlorination with N-chlorosuccinimide or with chlorine in pyridine and a chlorohydrocarbon cosolvent.

  2-氯-1,1,1-三(C.sub.1-C.sub.6)烷氧乙烷是通过使用N-氯代琥珀酰亚胺或在吡啶和氯代烃共溶剂中使用氯气进行氯化反应而制备出对应的三(C.sub.1-C.sub.6)烷氧乙烷得到的。