1-(3,5-二氯-4-吡啶基)哌嗪 - CAS号 175277-80-2

物化性质

熔点：

77 °C
沸点：

347.1±42.0 °C(Predicted)
密度：

1.327±0.06 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

1.6
重原子数：

14
可旋转键数：

1
环数：

2.0
sp3杂化的碳原子比例：

0.444
拓扑面积：

28.2
氢给体数：

1
氢受体数：

3

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：

2933990090
危险性防范说明：

P261,P280,P305+P351+P338
危险性描述：

H302,H312,H315,H319,H332,H335

SDS

SDS：3413379ca296425d0a3e499a4396ecba

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Name:	1-(3 5-Dichloro-4-pyridyl)piperazine 95+% Material Safety Data Sheet
Synonym:
CAS:	175277-80-2

Section 1 - Chemical Product MSDS Name:1-(3 5-Dichloro-4-pyridyl)piperazine 95+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175277-80-2	1-(3,5-Dichloro-4-pyridyl)piperazine	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
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.

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.

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.

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.

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.

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# 175277-80-2: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 75 - 76 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: C9H11Cl2N3
Molecular Weight: 232

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

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175277-80-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3,5-Dichloro-4-pyridyl)piperazine - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 3259
Packing Group: III
IMO
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing Group: III
RID/ADR
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing group: III

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# 175277-80-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175277-80-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175277-80-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

1-(3,5-二氯-4-吡啶基)哌嗪在 4-二甲氨基吡啶、 copper(l) iodide 、 ABNOH 、氧气、 4,4'-二叔丁基-2,2'-二吡啶作用下，以水、乙腈为溶剂， 20.0 ℃ 、101.33 kPa 条件下，以58 %的产率得到

参考文献：

名称：

铜-硝酰基催化的环状仲胺的 α-氧化反应，包括在后期功能化中的应用

摘要：

环状仲胺是药物化合物中的重要亚基。尽管N-未保护/未取代的哌啶和相关杂环化合物具有影响药物化学和有机合成的潜力，但直接官能化的方法的先例有限。在此，我们报道了一种铜/硝酰基共催化方法，通过有氧脱氢和与水的氧化偶联将环状仲胺直接转化为相应的内酰胺。温和的反应条件可耐受不同的官能团，从而能够应用于覆盖广泛化学空间的分子。该方法在结构单元和复杂分子的选择性功能化中得到展示，包括溴结构域抑制剂的后期功能化。

DOI：

10.1021/jacs.4c04359
作为产物：

描述：

哌嗪、 3,4,5-三氯吡啶在 potassium carbonate 作用下，以 N,N-二甲基甲酰胺为溶剂，反应 16.0h，生成 1-(3,5-二氯-4-吡啶基)哌嗪

参考文献：

名称：

Discovery of β2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor

摘要：

G-protein coupled receptors (GPCRs) are the primary target class of currently marketed drugs, accounting for about a quarter of all drug targets of approved medicines. However, almost all the screening efforts for novel ligand discovery rely exclusively on cellular systems overexpressing the receptors. An alternative ligand discovery strategy is a fragment-based drug discovery, where low molecular weight compounds, known as fragments, are screened as initial starting points for optimization. However, the screening of fragment libraries usually employs biophysical screening methods, and as such, it has not been routinely applied to membrane proteins. We present here a surface plasmon resonance biosensor approach that enables, cell-free, label-free, fragment screening that directly measures fragment interactions with wild-type GPCRs. We exemplify the method by the discovery of novel, selective, high affinity antagonists of human beta 2 adrenoceptor.

DOI：

10.1021/ml400312j
作为试剂：

描述：

草酰氯、 (RR,SS)-2-benzyl-2-cyano-3-(2-methoxyphenyl)-3-(1-naphthyl)propanoic acid 在 4-二甲氨基吡啶、 N,N-二甲基甲酰胺三乙胺作用下，以四氢呋喃、 1-(3,5-二氯-4-吡啶基)哌嗪、二氯甲烷、水、甲苯为溶剂，生成 (RR,SS)-2-benzyl-3-[4-(3,5-dichloro-4-pyridinyl)-1-piperazinyl]-2-[(2-methoxyphenyl)(1-naphthyl)methyl]-3-oxopropanenitrile

参考文献：

名称：

Use of ER selective NF-kB inhibitors for the treatment of sepsis

摘要：

本发明提供了通过调节与雌激素受体相互作用的配体来调节NF-κB转录，从而治疗脓毒症、全身性炎症反应综合征、严重脓毒症、脓毒性休克和多器官功能障碍综合征的方法，优选在无典型雌激素活性的情况下进行。本发明的其他方面涉及治疗脓毒症、全身性炎症反应综合征、严重脓毒症、脓毒性休克和多器官功能障碍综合征的方法，包括向患有此类病症的患者施用有效量的式I化合物：

公开号：

US20050256132A1

点击查看最新优质反应信息

文献信息

[EN] BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DERIVES DE BENZIMIDAZOLES ET UTILISATION DE CEUX-CI EN TANT QUE LIGANDS DU RECEPTEUR VANILLOIDE

申请人：AMGEN INC

公开号：WO2004035549A1

公开（公告）日：2004-04-29

Compounds of formula (I) are useful in the treatment of vanilloid-receptor-meditated diseases, such as inflammatory or neuropathic pain and diseases involving sensory nerve function such as asthma, rheumatoid arthritis, osteoarthritis, inflammatory bowel disorders, urinary incontinence, migraine and psoriasis.

式（I）的化合物在治疗辣椒素受体介导的疾病方面很有用，如炎症性或神经病痛以及涉及感觉神经功能的疾病，如哮喘、类风湿性关节炎、骨关节炎、炎症性肠道疾病、尿失禁、偏头痛和牛皮癣。
Indol-3-y-carbonyl-piperidin and piperazin-derivatives

申请人：Bissantz Caterina

公开号：US20070027163A1

公开（公告）日：2007-02-01

The present invention relates to indol-3-yl-carbonyl-piperidin and piperazin derivatives which act as V1a receptor antagonists and which are represented by Formula I: wherein the residues R 1 to R 3 are as defined herein. The invention also relates to pharmaceutical compositions containing such compounds, and methods for preparation of the compounds and compositions. The invention further relates to methods for treating dysmenorrhea, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, obsessive compulsive disorder, anxiety and depressive disorders.

本发明涉及作为V1a受体拮抗剂的吲哒-3-基甲酰哌啶和哌嗪衍生物，其由以下式I表示：其中残基R1至R3如本文所定义。该发明还涉及含有这种化合物的药物组合物，以及制备这些化合物和组合物的方法。该发明还涉及治疗痛经、高血压、慢性心力衰竭、抗利尿素过度分泌、肝硬化、肾病综合征、强迫症、焦虑和抑郁症的方法。
[EN] N-HYDROXYAMIDE DERIVATIVES AND USE THEREOF<br/>[FR] DERIVES N-HYDROXYAMIDE ET LEUR APPLICATION

申请人：APPLIED RESEARCH SYSTEMS

公开号：WO2006010751A1

公开（公告）日：2006-02-02

The present invention is related to N-hydroxyamide derivatives of Formula (I) and use thereof, in particular for the treatment and/or prophylaxis of autoimmune disorders, inflammatory diseases, cardiovascular diseases, neurodegenerative diseases, cancer, respiratory diseases and fibrosis, including multiple sclerosis, arthritis, emphysema, chronic obstructive pulmonary disease, liver and pulmonary fibrosis.

本发明涉及式（I）的N-羟基酰胺衍生物及其用途，特别是用于治疗和/或预防自身免疫性疾病、炎症性疾病、心血管疾病、神经退行性疾病、癌症、呼吸道疾病和纤维化，包括多发性硬化症、关节炎、肺气肿、慢性阻塞性肺病、肝脏和肺部纤维化。
[EN] PYRAZOLOPYRIMIDONE AND PYRAZOLOPYRIDONE INHIBITORS OF TANKYRASE<br/>[FR] INHIBITEURS DE TANKYRASE À BASE DE PYRAZOLOPYRIMIDONE ET DE PYRAZOLOPYRIDONE

申请人：HOFFMANN LA ROCHE

公开号：WO2013182546A1

公开（公告）日：2013-12-12

There are provided compounds of the formula (I) or a pharmaceutically acceptable salt thereof, wherein Q, R1 and R2 are as defined herein. The compounds of formula I are useful in the treatment of cancer.

提供了化合物的公式(I)或其药学上可接受的盐，其中Q、R1和R2如本文所定义。公式I的化合物对癌症的治疗具有用处。
[EN] SMALL MOLECULE INHIBITORS OF THE ANDROGEN RECEPTOR ACTIVITY AND/OR EXPRESSION AND USES THEREOF<br/>[FR] INHIBITEURS À PETITES MOLÉCULES DE L'ACTIVITÉ ET/OU DE L'EXPRESSION DU RÉCEPTEUR DES ANDROGÈNES ET UTILISATIONS CORRESPONDANTES

申请人：UNIV ARIZONA

公开号：WO2020123670A1

公开（公告）日：2020-06-18

This invention is in the field of medicinal chemistry. In particular, the invention relates to a new class of small-molecules having a piperazine (or similar) structure which function as antagonists of androgen receptor activity, and their use as therapeutics for the treatment of cancer (e.g., castration-resistant prostate cancer) and other conditions characterized with androgen receptor activity and/or androgen receptor expression.

这项发明属于药物化学领域。具体地说，该发明涉及一类新型小分子，其具有哌嗪（或类似）结构，能够作为雄激素受体活性的拮抗剂，并且它们被用作治疗癌症（例如去势抵抗性前列腺癌）和其他与雄激素受体活性和/或雄激素受体表达相关的疾病的治疗药物。

1-(3,5-二氯-4-吡啶基)哌嗪 | 175277-80-2

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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