5-甲基-2-苯基-1,2,3-三唑-4-羰酰氯 | 36401-55-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基-2-苯基-1,2,3-三唑-4-羰酰氯
• 英文名称: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxyl chloride
• 英文别名: 5-methyl-2-phenyl-2H-[1,2,3]triazole-4-carbonyl chloride；5-methyl-2-phenyl-1,2,3-triazol-4-carbonyl chloride；5-methyl-2-phenyl-2H-[1,2,3]triazole-4-carbonyl chloride；5-methyl-2-phenyl-2H-[1,2,3]-triazole-4-carbonyl chloride；5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride；4-methyl-2-phenyl-1,2,3-triazole-5-carbonyl chloride；5-methyl-2-phenyltriazole-4-carbonyl chloride
• CAS: 36401-55-5
• 化学式: C₁₀H₈ClN₃O
• mdl: MFCD00052545
• 分子量: 221.646
• InChiKey: UJYBUZMRRLFXGM-UHFFFAOYSA-N

物化性质

• 熔点：
  104 °C
• 沸点：
  374.6±34.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2933990090
• 危险品运输编号：
  UN 3261

SDS

Name:	5-Methyl-2-phenyl-2H-1 2 3-triazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	36401-55-5

Section 1 - Chemical Product MSDS Name:5-Methyl-2-phenyl-2H-1 2 3-triazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
36401-55-5	5-Methyl-2-phenyl-2H-1,2,3-triazole-4-	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. 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# 36401-55-5: 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: 105 - 107 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: C10H8ClN3O
Molecular Weight: 222

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines.
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# 36401-55-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 36401-55-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36401-55-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36401-55-5 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：

  5-甲基-2-苯基-1,2,3-三唑-4-羰酰氯 在 三甲基氯硅烷 、 水 、 三乙胺 作用下， 以 异丙醚 、 乙酸乙酯 、 丁酮 为溶剂， 反应 12.0h， 生成 5-methyl-2-phenyl-2H-[1,2,3]triazole-4-carboxylic acid (4-dimethylamino-4-phenylcyclohexyl)-amid hydrochloride
  参考文献：
  名称：

  [DE] HETEROARYLSUBSTITUIERTE CYCLOHEXYL-1,4-DIAMIN-DERIVATE
  [EN] HETEROARYL SUBSTITUTED CYCLOHEXYL-1,4-DIAMINE DERIVATIVES
  [FR] DERIVES DE CYCLOHEXYLE-1,4-DIAMINE SUBSTITUES PAR HETEROARYLE

  摘要：

  这项发明涉及取代的环己基-1,4-二胺衍生物、其制备方法、含有这些化合物的药物以及利用取代的环己基-1,4-二胺衍生物制备药物的用途。

  公开号：

  WO2005110971A1
• 作为产物：
  描述：

  甲基-2-苯基-1,2,3-三唑-5-羧酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 生成 5-甲基-2-苯基-1,2,3-三唑-4-羰酰氯
  参考文献：
  名称：

  新型抗菌剂的制备。用杂环取代中心芳环。

  摘要：

  发现新型抗菌剂是一项重大挑战。最近，我们报道了我们发现的新型抗菌剂，其中我们已利用并行化学方法快速优化了药效。这些先进的铅对人血清白蛋白（HSA）具有很高的亲和力。为了降低对HSA的亲和力，我们制备了一系列杂环类似物，它们保留了抗菌活性，并降低了对HSA的亲和力。

  DOI：

  10.1016/j.bmcl.2006.12.055

文献信息

• [EN] PHOSPHATE/SULFATE ESTER COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS FOR INHIBITING PROTEIN INTERACTING NIMA (PIN1)<br/>[FR] COMPOSES A BASE D'ESTERS DE SULFATE/PHOSPHATE ET COMPOSITIONS PHARMACEUTIQUES INHIBANT L'ACTIVITE DE NIMA INTERAGISSANT AVEC DES PROTEINES (PIN1)
  申请人：PFIZER

  公开号：WO2004087720A1

  公开（公告）日：2004-10-14

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、传染性疾病和神经退行性脑障碍的方法。
• Phosphate/sulfate ester compounds and pharmaceutical composition for inhibiting protein interacting NIMA (PIN1)
  申请人：Dagostino Eleanor

  公开号：US20050250742A1

  公开（公告）日：2005-11-10

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、感染性疾病和神经退行性脑障碍的方法。
• [EN] INDOLE AMIDE DERIVATIVES AND RELATED COMPOUNDS FOR USE IN THE TREATMENT OF NEURODEGENERATIVE DISEASES<br/>[FR] DÉRIVÉS D'INDOLAMIDE ET COMPOSÉS ASSOCIÉS DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DES MALADIES NEURODÉGÉNÉRATIVES
  申请人：UNIV LEUVEN KATH

  公开号：WO2010142801A1

  公开（公告）日：2010-12-16

  This invention provides novel compounds and the novel compounds for use as a medicine, more in particular for the prevention or treatment of neurodegenerative disorders, more specifically certain neurological disorders, such as disorders collectively known as tauopathies, and disorders characterised by cytotoxic α-synuclein amyloidogenesis. The present invention also relates to the use of said novel compounds for the manufacture of medicaments useful for treating such neurodegenerative disorders. The present invention further relates to pharmaceutical compositions including said novel compounds and to methods for the preparation of said novel compounds.

  本发明提供了新型化合物，以及这些新型化合物作为药物的使用，特别是用于预防或治疗神经退行性疾病，更具体地是一些神经系统疾病，例如统称为tauopathies的疾病，以及以细胞毒性α-突触核蛋白淀粉样蛋白生成为特征的疾病。本发明还涉及将所述新型化合物用于制造用于治疗此类神经退行性疾病的药物。本发明还涉及包括所述新型化合物的药物组合物，以及制备所述新型化合物的方法。
• Novel lapachone compounds and methods of use thereof
  申请人：Ashwell Mark A.

  公开号：US20090105166A1

  公开（公告）日：2009-04-23

  The present invention provides novel tricyclic spiro-oxathiine naphthoquinone derivatives, a synthetic method for making the derivatives, and the use of the derivatives to induce cell death and/or to inhibit proliferation of cancer or precancerous cells. The naphthoquinone derivatives of the present invention are related to the compound known as β-lapachone (3,4-dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione).

  本发明提供了一种新型的三环螺-氧杂硫杂萘醌衍生物，一种制造该衍生物的方法，以及利用该衍生物诱导细胞死亡和/或抑制癌症或前癌细胞增殖的应用。本发明的萘醌衍生物与被称为β-拉帕醇（3,4-二氢-2,2-二甲基-2H-萘(1,2-b)吡喃-5,6-二酮）的化合物有关。
• CYANOFLUOROPYRROLIDINE DERIVATIVE
  申请人：TAISHO PHARMACEUTICAL CO., LTD

  公开号：EP1627870A1

  公开（公告）日：2006-02-22

  A cyanofluoropyrrolidine compound of Formula (I) or a pharmaceutically acceptable salt thereof or a hydrate thereof, which is useful as an agent for preventing or treating diseases or conditions capable of being improved by inhibition of dipeptidyl peptidase IV (DPPIV), diabetes mellitus, immune diseases and the like: [wherein A represents a hydrogen atom or a fluorine atom, R1 and R2 are as defined in the specification, X represents a single bond or a C1-3 alkylene group, and R3 represents a group represented by the formula: -N(R4)COR5, -N(R4)SO2R5, -NR4R6, -SO2R5, -SO2NR4R5, -OCONR4R5, -CH=CH-R7 or -C≡C-R7, or represents a heteroaryl group selected from a heteroaryl group which contains at least one oxygen and/or sulfur atom and which may further contain a nitrogen atom, and a 6-membered nitrogen-containing aromatic ring or a 9- to 11-membered condensed ring thereof (wherein the heteroaryl group may be substituted with one or more substituents selected from the substituent Y3 group)].

  一个用于预防或治疗可以通过抑制二肽基肽酶IV（DPPIV）来改善的疾病或病症的氰基氟代吡咯烷化合物，其具有公式（I）或药用上可接受的盐或水合物： [其中 A代表氢原子或氟原子， R1和R2如说明书中定义， X代表单键或C1-3亚烷基，并且 R3代表由公式表示的基团：-N(R4)COR5，-N(R4)SO2R5，-NR4R6，-SO2R5，-SO2NR4R5，-OCONR4R5，-CH=CH-R7或-C≡C-R7，或代表从至少含有一个氧和/或硫原子，并可能进一步含有氮原子的杂芳基组中选择的一个杂芳基组，以及一个6-成员氮杂芳环或9至11-成员的稠环（其中杂芳基组可以与一个或多个来自代Y3基团的取代基取代）。]