5-氨基-3-叔丁基-1-甲基吡唑 | 118430-73-2

• 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-氨基-3-叔丁基-1-甲基吡唑
• 中文别名: 3-叔丁基-1-甲基-1H-吡唑-5-胺
• 英文名称: 5-tert-butyl-2-methyl-2H-pyrazol-3-ylamine
• 英文别名: 3-(tert-butyl)-1-methyl-1H-pyrazol-5-amine；5-tert-butyl-2-methylpyrazol-3-amine；5-amino-3-tert-butyl-1-methyl-1H-pyrazole；5-amino-3-tert-butyl-1-methylpyrazole；3-tert-butyl-1-methyl-1H-pyrazol-5-yl-amine；5-amino-1-methyl-3-tert-butylpyrazole；3-tert-Butyl-1-methyl-1H-pyrazol-5-amine
• CAS: 118430-73-2
• 化学式: C₈H₁₅N₃
• mdl: MFCD00068002
• 分子量: 153.227
• InChiKey: XSCDSAMVQLKDNI-UHFFFAOYSA-N

物化性质

• 熔点：
  86 °C
• 沸点：
  266.7±28.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，且未有已知危险反应。请避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  请将贮藏器密封，并将其存放在阴凉、干燥的地方。同时，确保工作环境有良好的通风或排气装置。

SDS

Name:	3-(tert-Butyl)-1-methyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym:
CAS:	118430-73-2

Section 1 - Chemical Product MSDS Name:3-(tert-Butyl)-1-methyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
118430-73-2	3-(tert-Butyl)-1-methyl-1H-pyrazol-5-a	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.

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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 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.

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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# 118430-73-2: 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: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 157 - 160 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: C8H15N3
Molecular Weight: 153

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 118430-73-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(tert-Butyl)-1-methyl-1H-pyrazol-5-amine - 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# 118430-73-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 118430-73-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 118430-73-2 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-氨基-3-叔丁基-1-甲基吡唑 在 乙酸酐 作用下， 以 异丙醚 、 溶剂黄146 为溶剂， 生成 5-acetamido-1-methyl-3-tert-butylpyrazole
  参考文献：
  名称：

  Composition for dyeing keratin fibers which contain at least one

  摘要：

  本发明涉及用于角蛋白纤维氧化染色的新型组合物，其包含至少一种特定的二氨基吡唑衍生物，涉及使用该组合物的染色过程，涉及新型二氨基吡唑衍生物，以及涉及它们的制备过程。

  公开号：

  US06099592A1
• 作为产物：
  描述：

  三甲基乙酸乙酯 在 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 7.0h， 生成 5-氨基-3-叔丁基-1-甲基吡唑
  参考文献：
  名称：

  Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model

  摘要：

  Psoriasis is a chronic T-cell-mediated autoimmune disease, and FMS-like tyrosine kinase 3 (FLT3) has been considered as a potential molecular target for the treatment of psoriasis. In this investigation, structural optimization was performed on a lead compound, 1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea (1), which showed a moderate inhibitory activity againt FLT3. A series of pyrazolo[3,4-d]pyrimidine derivatives were synthesized, and structureactivity relationship analysis led to the discovery of a number of potent FLT3 inhibitors. One of the most active compounds, 1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)-3-fluorophenyl)-3-(5-tert-butylisoxazol-3-yl)urea (18b), was then chosen for in-depth antipsoriasis studies because this compound displayed the highest potency in a preliminary antipsoriasis test. Compound 18b exhibited significant antipsoriatic effects in the K14-VEGF transgenic mouse model of psoriasis, and no recurrence was found 15 days later after the last administration. Detailed mechanisms of action of compound 18b were also investigated. Collectively, compound 18b could be a potential drug candidate for psoriasis treatment.

  DOI：

  10.1021/acs.jmedchem.6b00604

文献信息

• [EN] BICYCLIC HETEROARYL UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS AS TRKA KINASE INHIBITORS<br/>[FR] COMPOSÉS D'HÉTÉROARYLE URÉE, THIOURÉE,GUANIDINE ET CYANOGUANIDINE EN TANT QU'INHIBITEURS DE LA KINASE TRKA
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078408A1

  公开（公告）日：2014-05-22

  Compounds of Formula I or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C and X are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis and pelvic pain syndrome.

  式I化合物或其立体异构体、互变异构体或药学上可接受的盐、溶剂合物或前药，其中环A、环C和X如本文所定义，是TrkA激酶的抑制剂，并且在治疗可以用TrkA激酶抑制剂治疗的疾病中具有用处，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、干燥综合征、子宫内膜异位症、糖尿病周围神经病变、前列腺炎和盆腔疼痛综合征。
• UREIDO-PYRAZOLE DERIVATIVES AND THEIR USE AS KINASE INHIBITORS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1609789A1

  公开（公告）日：2005-12-28

  The present invention provides kinase inhibitors of Formula I: wherein: R1 is hydrogen, methyl, or tolyl; W is piperidinyl, napthyl, or phenyl optionally substituted with halo; X is a bond, -CH2-, -O-(CH2)n-, -O-, or -C(O)-; n is 1 or 2; Y is phenyl, piperidinyl, or piperazinyl; Z is -C(O)-R2, -CH2-R3, or methylsulfonyl; R2 is C1-C4 alkyl, C1-C4 alkoxy, benzyloxy, C3-C5 cycloalkyl optionally substituted with phenyl, pyridyl optionally substituted with 1-2 C1-C4 alkoxy or 1-2 halo, thienyl optionally substituted with halo or C1-C4 alkyl, pyrrolyl, imidazolyl, pyrazolyl optionally substituted with C1-C4, alkyl, or phenyl optionally substituted from the group selected from trifluoromethyl, trifluoromethoxy, and 1-2 halo, and R3 is pyridyl; or a pharmaceutically acceptale salt thereof.

  本发明提供了化合物I的激酶抑制剂： 其中： R1为氢、甲基或甲苯基； W为哌啶基、萘基或苯基，可选择地取代为卤素； X为键、-CH2-、-O-(CH2)n-、-O-或-C(O)-； n为1或2； Y为苯基、哌啶基或哌嗪基； Z为-C(O)-R2、-CH2-R3或甲磺酰基； R2为C1-C4烷基、C1-C4烷氧基、苄氧基、C3-C5环烷基，可选择地取代为苯基，吡啶基，可选择地取代为1-2个C1-C4烷氧基或1-2个卤素，噻吩基，可选择地取代为卤素或C1-C4烷基，吡咯基，咪唑基，吡唑基，可选择地取代为C1-C4烷基，或苯基，可选择地取代为三氟甲基，三氟甲氧基和1-2个卤素中选择的一种，以及 R3为吡啶基； 或其药学上可接受的盐。
• 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。
• [EN] N-(ARYLALKYL)-N'-PYRAZOLYL-UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS AS TRKA KINASE INHIBITORS<br/>[FR] COMPOSÉS DE N-(ARYLALKYLE)-N'-PYRAZOLYLE-URÉE, DE THIOURÉE, DE GUANIDINE ET DE CYANOGUANIDINE EN TANT QU'INHIBITEURS DE LA KINASE TRKA
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078331A1

  公开（公告）日：2014-05-22

  Compounds of Formula I or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C, X, Ra, Rb, Rc, Rd and n are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis or pelvic pain syndrome.

  公式I的化合物或立体异构体、互变异构体、或药用可接受的盐、溶剂化物或前药，其中环A、环C、X、Ra、Rb、Rc、Rd和n如本文所述定义，是TrkA激酶的抑制剂，可用于治疗可以用TrkA激酶抑制剂治疗的疾病，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、舍格伦综合症、子宫内膜异位症、糖尿病周围神经病变、前列腺炎或骨盆疼痛综合征。
• [EN] BICYCLIC UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS USEFUL FOR THE TREATMENT OF PAIN<br/>[FR] COMPOSÉS DE THIO-URÉE, GUANIDINE, CYNOGUANIDINE ET D'URÉE BICYCLIQUES UTILES POUR LE TRAITEMENT DE LA DOULEUR
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078454A1

  公开（公告）日：2014-05-22

  Compounds of Formula I: or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C and X are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis and pelvic pain syndrome.

  公式I的化合物：或立体异构体、互变异构体、或药用可接受的盐、溶剂化物或前药，其中环A、环C和X如本文定义，是TrkA激酶的抑制剂，可用于治疗可以用TrkA激酶抑制剂治疗的疾病，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、舍格伦综合症、子宫内膜异位症、糖尿病周围神经病、前列腺炎和盆腔疼痛综合症。