3-氯-1,2-苯并异恶唑 | 16263-52-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 中文名称: 3-氯-1,2-苯并异恶唑
• 中文别名: 3-氯-1,2-苯异恶唑
• 英文名称: 3-chlorobenzisoxazole
• 英文别名: 3-chloro-1,2-benzisoxazole；3-chlorobenzo[d]isoxazole；3-Chlor-1,2-benzisoxazol；3-chloro-1,2-benzoisoxazole；3-chloro-1,2-benzoxazole
• CAS: 16263-52-8
• 化学式: C₇H₄ClNO
• mdl: MFCD03407314
• 分子量: 153.568
• InChiKey: INWUFXPCLZRSBH-UHFFFAOYSA-N

物化性质

• 熔点：
  31 °C
• 沸点：
  251.2±13.0 °C(Predicted)
• 密度：
  1.377±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 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：
  2-8°C

SDS

Name:	3-Chloro-1 2-benzisoxazole 97% Material Safety Data Sheet
Synonym:
CAS:	16263-52-8

Section 1 - Chemical Product MSDS Name:3-Chloro-1 2-benzisoxazole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16263-52-8	3-Chloro-1,2-benzisoxazole	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. 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:
Treat symptomatically and supportively.

---

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.
Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16263-52-8: 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: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: < 30 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: C7H4ClNO
Molecular Weight: 153.57

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16263-52-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-1,2-benzisoxazole - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 16263-52-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16263-52-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16263-52-8 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：

  3-氯-1,2-苯并异恶唑 在 吡啶 、 三氧化硫吡啶 、 sodium carbonate 、 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 生成 (7R,9AS)-Trans-7-hydroxymethyl-2-(1,2-benzisoxazol-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
  参考文献：
  名称：

  从L-天冬氨酸和氟化物促进的S的应用双环哌嗪的合成Ñ氩耦合

  摘要：

  据报道，该过程的发展涉及关键的CN键的形成，该过程涉及（（7 R，9a S）-八氢-1 H-吡啶基[1,2- a ]吡嗪-7-基）甲醇（2）经历亲核芳族取代用3-氯苯并[ d ]异恶唑（3）提供（（7 R，9a S）-2-（苯并[ d ]异恶唑-3-基）八氢-1 H-吡啶并[1,2- a ]吡嗪- 7-基）甲醇（4）作为一系列化合物的关键中间体（1）。偶联成功的关键是将氟化物与相转移催化剂结合使用。描述了开发以1-天冬氨酸（20）为起始原料的双环哌嗪2的替代途径，以避免经典的盐拆分的需要。

  DOI：

  10.1021/op2001854
• 作为产物：
  描述：

  水杨基羟肟酸 在 三乙胺 、 N,N'-羰基二咪唑 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 生成 3-氯-1,2-苯并异恶唑
  参考文献：
  名称：

  Synthesis and biological evaluation of 1-(1,2-benzisothiazol-3-yl)- and (1,2-benzisoxazol-3-yl)piperazine derivatives as potential antipsychotic agents

  摘要：

  Members of the series of title compounds were tested for potential antipsychotic activity in relevant receptor binding assays and behavioral screens. Structure-activity relationships within the series are discussed. Compound 24 (BMY 13859-1), a (1,2-benzisothiazol-3-yl)piperazine derivative, was selected for further study because of its potent and selective profile in primary CNS tests. It was active in the Sidman avoidance paradigm and blocked amphetamine-induced stereotyped behavior in dogs for up to 7 h. The compound's lack of typical neuroleptic-like effects in the rat catalepsy test and its failure to produce dopamine receptor supersensitivity following chronic administration indicate that it should not cause the movement disorders commonly associated with antipsychotic therapy. Although 24 has potent affinity for dopaminergic binding sites, its even greater affinity for serotonin receptors suggests that a serotonergic component may be relevant to its atypical profile. Compound 24 is currently undergoing clinical evaluation in schizophrenic patients.

  DOI：

  10.1021/jm00153a010

文献信息

• [EN] VASOPRESSIN RECEPTOR ANTAGONISTS AND PRODUCTS AND METHODS RELATED THERETO<br/>[FR] ANTAGONISTES DU RÉCEPTEUR DE LA VASOPRESSINE, PRODUITS ET PROCÉDÉS ASSOCIÉS
  申请人：BLACKTHORN THERAPEUTICS INC

  公开号：WO2019050988A1

  公开（公告）日：2019-03-14

  Compounds are provided that antagonize vasopressin receptors, particularly the V1a receptor products containing such compounds, as well as to methods of their use and synthesis. Such compounds have the structure of Formula (I), or a pharmaceutically acceptable isomer, racemate, hydrate, solvate, isotope, or salt thereof: (I) wherein Q1, Q2, Q3, R2a, R2b, R3 and X are as defined herein.

  提供了拮抗加压素受体的化合物，特别是含有这些化合物的V1a受体产品，以及它们的使用和合成方法。这些化合物具有以下结构的结构（I），或其药学上可接受的异构体、消旋体、水合物、溶剂合物、同位素或盐：（I）其中Q1、Q2、Q3、R2a、R2b、R3和X如本文所定义。
• P38 inhibitors and methods of use thereof
  申请人：——

  公开号：US20040192653A1

  公开（公告）日：2004-09-30

  This invention relates to inhibitors of p38, and methods for producing these inhibitors. The invention also provides pharmaceutical compositions comprising the inhibitors of the invention and methods of utilizing the inhibitors and pharmaceutical compositions in the treatment and prevention of various disorders mediated by p38.

  这项发明涉及p38的抑制剂，以及生产这些抑制剂的方法。该发明还提供了包括该发明的抑制剂的药物组合物，以及利用这些抑制剂和药物组合物在治疗和预防由p38介导的各种疾病中的方法。
• 1,2-benzoisoxazole derivative or its salt and brain-protecting agent
  申请人：Toyama Chemical Co., Ltd.

  公开号：US05578627A1

  公开（公告）日：1996-11-26

  This invention relates to a 1,2-benzoisoxazole derivative represented by the following general formula (I) or its salt: ##STR1##

  这项发明涉及以下一种由下述通式（I）或其盐表示的1,2-苯并异噁唑衍生物：##STR1##
• [EN] HDAC INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA HDAC ET SES UTILISATIONS
  申请人：ENVIVO PHARMACEUTICALS INC

  公开号：WO2009137503A1

  公开（公告）日：2009-11-12

  Inhibitors of histone deacetylase, including compounds having a diazabicyclo[2.2.1]heptan-2-yl moiety are described together with methods for treating various disorders with such compounds.

  抑制组蛋白去乙酰化酶的抑制剂，包括具有二氮杂双环[2.2.1]庚烷-2-基基团的化合物，以及使用这些化合物治疗各种疾病的方法被描述。
• [EN] OXINDOLE SUBSTITUTED PIPERAZINE DERIVATIVES<br/>[FR] DERIVES DE PIPERAZINE SUBSTITUES PAR UN OXINDOLE
  申请人：WARNER LAMBERT CO

  公开号：WO2004037820A1

  公开（公告）日：2004-05-06

  The invention relates to compounds of the formula (I), wherein Ar, A, R, R?1, R2, R3, R4 and R5¿ are defined as in the specification, pharmaceutical compositions containing them and their use in the treatment of central nervous system disorders.

  这项发明涉及公式（I）的化合物，其中Ar，A，R，R1，R2，R3，R4和R5在规范中定义，包含它们的药物组合物以及它们在治疗中枢神经系统疾病中的用途。