4-(1H-四氮唑-1-基)苯甲酸 | 78190-05-3

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(1H-四氮唑-1-基)苯甲酸
• 中文别名: 4-四唑-1-苯甲酸；4-四唑-1-基本甲酸
• 英文名称: 4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• 英文别名: 4-(1H-tetrazol-1-yl)benzoic acid；4-(1H-tetrazol-1yl)benzoic acid；4-tetrazolylbenzoic acid；4-(1H-1,2,3,4-tetrazol-1-yl)-benzoic acid；4-(tetrazol-1-yl)-benzoic acid；4-(1-tetrazolyl)benzoic acid；4-Tetrazol-1-yl-benzoic acid；4-(tetrazol-1-yl)benzoic acid
• CAS: 78190-05-3
• 化学式: C₈H₆N₄O₂
• mdl: MFCD00574246
• 分子量: 190.161
• InChiKey: DNFUQGMGGZFYPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.9
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Tetrazol-1-yl-benzoic acid
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: 4-Tetrazol-1-yl-benzoic acid
CAS number: 78190-05-3

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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: C8H6N4O2
Molecular weight: 190.2

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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.

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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：

  4-(1H-四氮唑-1-基)苯甲酸 在 氢氧化钾 、 二甲基亚砜 作用下， 以 乙醇 为溶剂， 以74%的产率得到4-氰基氨基苯甲酸
  参考文献：
  名称：

  Synthesis of New Functionally Substituted 1-R-tetrazoles and Their 5-Amino Derivatives

  摘要：

  DOI：

  10.1007/s10593-005-0267-4
• 作为产物：
  描述：

  4-(1H-四唑-1-基)苯甲酸乙酯 在 水 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 4-(1H-四氮唑-1-基)苯甲酸
  参考文献：
  名称：

  New compounds, pharmaceutical compositions and uses thereof

  摘要：

  本发明涉及一般式I的化合物， 其中基团R 1 ，L P ，L Q ，Ar，m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。

  公开号：

  US20130065906A1

文献信息

• Piperazine and homopiperazine compounds
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030153556A1

  公开（公告）日：2003-08-14

  Compounds are provided having a piperazine or homopiperazine ring which are useful in the treatment of thrombosis.

  提供了具有哌嗪或同源哌嗪环的化合物，这些化合物在治疗血栓症方面很有用。
• Sulfonamide derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06359134B1

  公开（公告）日：2002-03-19

  The present invention provides compounds which specifically inhibit FXa, which are effective when orally administered and which are useful as a safe medicine for the prevention or treatment of diseases caused by thrombus or infarction. Compounds of this invention are piperazinones of the formula: wherein R1 is an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group; the ring A is an optionally substituted divalent nitrogen-containing heterocyclic group, in addition to being substituted by the group of the formula: and the group of the formula: Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent heterocyclic group; X is a direct bond or an optionally substituted alkylene chain; Z is (1) an amino group substituted with an optionally substituted hydrocarbon group, (2) an optionally substituted imino group or (3) an optionally substituted nitrogen-containing heterocyclic group; provided that when X is a direct bond and Z is an optionally substituted 6-membered nitrogen-containing aromatic heterocyclic group, Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent unsaturated heterocyclic group; or a salt thereof.

  本发明提供了一种化合物，该化合物特异性地抑制FXa，口服给药有效，并且用作预防或治疗由血栓或梗死引起的疾病的药物是安全的。本发明的化合物是哌嗪酮的公式： 其中R1是可选地取代的烃基或可选地取代的杂环基；环A是除了被公式：的基团取代的之外的可选地取代的二价含氮杂环基： 和公式的基团： Y是可选地取代的二价烃基或可选地取代的二价杂环基；X是直接键或可选地取代的亚烷基链；Z是（1）与可选地取代的烃基取代的氨基，（2）可选地取代的亚氨基或（3）可选地取代的含氮杂环基；当X是直接键并且Z是可选地取代的6-成员含氮芳香杂环基时，Y是可选地取代的二价烃基或可选地取代的二价不饱和杂环基；或其盐。
• [EN] N- CYCLOPROPYL - N- PIPERIDINYLBENZAMIDES AS GPR119 MODULATORS<br/>[FR] N-CYCLOPROPYL-N-PIPÉRIDINYLBENZAMIDES EN TANT QUE MODULATEURS DE GPR119
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012123449A1

  公开（公告）日：2012-09-20

  The present invention relates to compounds of general formula I, wherein the groups R1, LP, LQ, Ar, mand n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物，其中基团R1、LP、LQ、Ar、m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• [EN] NOVEL COMPOUNDS<br/>[FR] DERIVES DE DIAZEPINE 1-BENZOYLE SUBSTITUES EN TANT QU'AGONISTES DE RECEPTEUR D'HISTAMINE SELECTIVE H3
  申请人：GLAXO GROUP LTD

  公开号：WO2005040144A1

  公开（公告）日：2005-05-06

  The present invention relates to novel diazepanyl derivatives of formula (I) having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型二氮杂环庚基衍生物（I）的公式，其制备方法，含有它们的组合物以及它们在治疗神经和精神障碍中的用途。
• Pyridyl inhibitors of hedgehog signalling
  申请人：Gunzner L. Janet

  公开号：US20060063779A1

  公开（公告）日：2006-03-23

  The invention provides novel inhibitors of hedgehog signaling that are useful as a therapeutic agents for treating malignancies where the compounds have the general formula I: wherein A, X, Y R 1 , R 2 , R 3 , R 4 , m and n are as described herein.

  这项发明提供了一种新型的刺刺信号抑制剂，可用作治疗恶性肿瘤的治疗剂，其中化合物具有一般式I： 其中A、X、Y、R1、R2、R3、R4、m和n如本文所述。