3-(5-甲基-3-异噁唑基)-6-[(1-甲基-1H-1,2,3-三氮唑-4-基)甲氧基][1,2,4]三氮唑并[3,4-a]酞嗪 | 215874-86-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 3-(5-甲基-3-异噁唑基)-6-[(1-甲基-1H-1,2,3-三氮唑-4-基)甲氧基][1,2,4]三氮唑并[3,4-a]酞嗪
• 中文别名: 3-(5-甲基异噁唑-3-基)-6-[(1-甲基-1H-1,2,3-噻唑-4-基)甲氧基][1,2,4]噻唑并[3,4-a]二氮杂萘；3-(5-甲基-3-异噁唑基)-6-[(1-甲基-1H-1,2,3-三氮唑-4-基)甲氧基][1,2,4]三氮唑并[3,4-A]酞嗪
• 英文名称: 3-(5-methylisoxazol-3-yl)-6-[(1-methyl-1,2,3-triazol-4-yl)methyloxy]-1,2,4-triazolo[3–a]phthalazine
• 英文别名: 3-(5-methylisoxazol-3-yl)-6-[(1-methyl-1,2,3-triazol-4-yl)methyloxy]-1,2,4-triazolo[3,4-a]phthalazine；3-(5-methylisoazol-3-yl)-6-[(1-methyl-1,2,3-triazol-4-yl)methyloxy]-1,2,4-triazolo[3,4-a]phthalazine；α5IA；3-(5-methylisoxazol-3-yl)-6-(1-methyl-1,2,3-triazol-4-yl)methyloxy-1,2,4-triazolo[3,4-a]phthalazine；3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine；5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
• CAS: 215874-86-5
• 化学式: C₁₇H₁₄N₈O₂
• 分子量: 362.351
• InChiKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N

物化性质

• 溶解度：
  二甲基亚砜：>2mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 海关编码：
  2934999090

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
: α5IA
Product name
CAS-No. : 215874-86-5

---

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
This substance is not classified as dangerous according to Directive 67/548/EEC.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 3-(5-Methylisoxazol-3-yl)-6-(1-methyl-1,2,3-triazol-4-yl)methoxy-1,2,4-
triazolo[3,4-a]phthalazine
1,2,4-Triazolo[3,4-a]phthalazine, 3-(5-methyl-3-isoxazolyl)-6-[(1-methyl-
1H-1,2,3-triazol-4-yl)methoxy]-
Formula : C17H14N8O2
Molecular Weight : 362,35 g/mol

---

Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

---

Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end use(s)
no data available

---

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: powder
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

---

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

---

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

---

Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

---

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

---

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine Pollutant: no IATA: no
Special precautions for user
no data available

---

Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(5-甲基-3-异噁唑基)-6-[(1-甲基-1H-1,2,3-三氮唑-4-基)甲氧基][1,2,4]三氮唑并[3,4-a]酞嗪 以 水 、 溶剂黄146 为溶剂， 生成 3-(5-methylisoxazol-3-yl)-6-(1-methyl-1,2,3-triazol-4-yl)methyloxy-1,2,4-triazolo[3,4-a]phthalazine Dihydrate
  参考文献：
  名称：

  Therapeutic polymorphs of a GABA-A alpha-5 inverse agonist and pamoate formulations of the same

  摘要：

  披露了3-(5-甲基异噁唑-3-基)-6-(1-甲基-1,2,3-三唑-4-基)甲氧基-1,2,4-三唑并且以二水合物、二水合物的脱水物和五水合物的形式存在，包括这些形式的药物组合物，用于增强认知的形式的使用，生产这些形式的过程，它们在包含帕莫酸离子的药物组合物中的应用以及使用这些离子溶解中性分子。

  公开号：

  US20010049439A1
• 作为产物：
  描述：

  1,4-二氯酞嗪 在 ammonium hydroxide 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 三乙胺盐酸盐 、 一水合肼 、 三乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 xylene 为溶剂， 反应 19.67h， 生成 3-(5-甲基-3-异噁唑基)-6-[(1-甲基-1H-1,2,3-三氮唑-4-基)甲氧基][1,2,4]三氮唑并[3,4-a]酞嗪
  参考文献：
  名称：

  选择性口服活性γ-氨基丁酸A alpha5受体反向激动剂作为认知增强剂。

  摘要：

  γ-氨基丁酸（A）（GABA-A）苯并二氮杂卓结合位点的非选择性反向激动剂对动物具有认知增强作用，但会产生焦虑，并可能引起惊厥。在这里，我们描述了新颖的GABA-A alpha5亚型反向激动剂，可将16鉴定为一种口服活性，功能选择性的化合物，可增强动物的认知度，而无产生焦虑或惊厥的作用。这种类型的化合物可用于对症治疗与阿尔茨海默氏病和相关痴呆有关的记忆障碍。

  DOI：

  10.1021/jm031076j

文献信息

• Substances for treatment or relief of pain
  申请人：Zhang Xu

  公开号：US20150374705A1

  公开（公告）日：2015-12-31

  Disclosed is the use of an inverse agonist for alpha-subunit-containing gamma-aminobutyric acid A receptor in the preparation of a medicine for the prevention, alleviation, or treatment of pain.

  揭示了在制备用于预防、缓解或治疗疼痛的药物中使用逆激动剂对含α亚基的γ-氨基丁酸A受体的用途。
• Cycloalkylpyrrole-3-carboxylic acid derivatives and heterocycloalkylpyrrole-3-carboxylic acid derivatives
  申请人：Pfizer Inc.

  公开号：US20030069416A1

  公开（公告）日：2003-04-10

  This invention relates to cycloalkylpyrrole-3-carboxylic acid derivatives and heterocycloalkylpyrrole-3-carboxylic acid derivatives that bind with high selectively and/or high affinity to the benzodiazepine site of GABA A receptors. This invention also relates to pharmaceutical compositions comprising such compounds and to the use of such compounds in the treatment of central nervous system (CNS) diseases. This invention also relates to the use of these cycloalkylpyrrole-3-carboxylic acid derivatives and heterocycloalkylpyrrole-3-carboxylic acid derivatives in combination with one or more other CNS agents to potentiate the effects of the other CNS agents. Additionally this invention relates to the use such compounds as probes for the detection of GABA A receptors in tissue samples.

  本发明涉及环烷基吡咯烷-3-羧酸衍生物和杂环烷基吡咯烷-3-羧酸衍生物，它们与GABAA受体的苯二氮平位点具有高选择性和/或高亲和力。本发明还涉及包括这些化合物的制药组合物，并且涉及将这些化合物用于治疗中枢神经系统（CNS）疾病。本发明还涉及将这些环烷基吡咯烷-3-羧酸衍生物和杂环烷基吡咯烷-3-羧酸衍生物与一种或多种其他CNS药剂结合使用，以增强其他CNS药剂的效果。此外，本发明还涉及将这些化合物用作探针，用于检测组织样品中的GABAA受体。
• Aryl fused substituted 4-oxy-pyridines
  申请人：Cai Guolin

  公开号：US20050154008A1

  公开（公告）日：2005-07-14

  Disclosed are compounds of the formula: wherein X, Q, W and are as defined herein. These compounds are agonists, antagonists or inverse agonists for GABA A brain receptors or prodrugs of agonists, antagonists or inverse agonists for GABA A brain receptors and are therefore useful in the diagnosis and treatment of anxiety, depression, Down Syndrome, sleep and seizure disorders, overdose with benzodiazepine drugs and for enhancement of memory. Pharmaceutical compositions, including packaged pharmaceutical compositions, are further provided. Compounds of the invention are also useful as probes for the localization of GABA A receptors in tissue samples.

  本发明揭示了具有以下结构的化合物：其中X，Q，W和如此定义的。这些化合物是GABAA脑受体的激动剂，拮抗剂或反向激动剂，或是GABAA脑受体激动剂，拮抗剂或反向激动剂的前药，因此可用于诊断和治疗焦虑症、抑郁症、唐氏综合症、睡眠和癫痫障碍、苯二氮卓类药物过量和增强记忆。此外，还提供了制药组合物，包括包装的制药组合物。本发明的化合物还可用作组织样本中GABAA受体定位的探针。
• (Oxo-pyrazolo[1,5a]pyrimidin-2-yl) alkyl-carboxamides
  申请人：Neurogen Corporation

  公开号：US20030109536A1

  公开（公告）日：2003-06-12

  Disclosed are compounds of the formula 1 and the pharmaceutically acceptable salts thereof where the variables R 1 , R 2 , A, R 4 , R 5 , R 6 , R 6 ′, n, and W are defined herein. These compounds bind to the benzodiazepine site of GABA A receptors are provided and, therefore can be used to modulate ligand binding to GABA A receptors in vivo or in vitro, and are particularly useful in the treatment of a variety of central nervous system (CNS) disorders in humans, domesticated companion animals and livestock animals.

  公开的是公式1的化合物及其药学上可接受的盐，其中变量R1、R2、A、R4、R5、R6、R6'、n和W在此处被定义。这些化合物结合到GABAA受体的苯二氮平位点，因此可以用于调节体内或体外GABAA受体的配体结合，并且特别适用于治疗人类、家养伴侣动物和家畜动物的各种中枢神经系统（CNS）疾病。
• (Oxo-Pyrazolo[1,5a]pyrimidin-2-yl)Alkyl-Carboxamides
  申请人：Neurogen Corporation

  公开号：US20040176397A1

  公开（公告）日：2004-09-09

  Disclosed are compounds of the formula 1 and the pharmaceutically acceptable salts thereof where the variables R 1 , R 2 , A, R 4 , R 5 , R 6 , R 6 ′, n, and W are defined herein. These compounds bind to the benzodiazepine site of GABA A receptors are provided and, therefore can be used to modulate ligand binding to GABA A receptors in vivo or in vitro, and are particularly useful in the treatment of a variety of central nervous system (CNS) disorders in humans, domesticated companion animals and livestock animals.

  本发明涉及公式1的化合物及其药学上可接受的盐，其中变量R1、R2、A、R4、R5、R6、R6'、n和W在此定义。这些化合物与GABAA受体的苯二氮平位点结合，并因此可以用于调节体内或体外GABAA受体的配体结合，特别适用于治疗人类、家养伴侣动物和家畜动物的各种中枢神经系统（CNS）疾病。