1-(3-chloropropyl)piperazine dihydrochloride - CAS号 34782-06-4

物化性质

熔点：

215°C (dec.)

计算性质

辛醇/水分配系数(LogP)：

0.94
重原子数：

11
可旋转键数：

3
环数：

1.0
sp3杂化的碳原子比例：

1.0
拓扑面积：

15.3
氢给体数：

2
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

SDS

SDS：4b169d82e8c201654f77f9d4b035ecaf

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Name:	1-(3-Chloropropyl)piperazine Dihydro Chloride Monohydrate 98% Material Safety Data Sheet
Synonym:	None known
CAS:	34782-06-4

Section 1 - Chemical Product MSDS Name:1-(3-Chloropropyl)piperazine Dihydro Chloride Monohydrate 98% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
34782-06-4	1-(3-Chloropropyl)piperazine Dihydro C	98	252-211-4

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 34782-06-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 217 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: > 217 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H15ClN2.2HCl.H2O
Molecular Weight: 253.60

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 34782-06-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Chloropropyl)piperazine Dihydro Chloride Monohydrate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 34782-06-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 34782-06-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 34782-06-4 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-chloropropyl)piperazine dihydrochloride 在 potassium carbonate 作用下，以 N,N-二甲基甲酰胺、甲苯为溶剂，反应 5.5h，生成 ethyl 4-(4-(3-(4-(3-chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yloxy)propyl)piperazin-1-yl)-4-oxobutanoate

参考文献：

名称：

用于促进癌细胞凋亡的化合物、其医药组合物及其用途

摘要：

本发明公开了用于促进癌细胞凋亡的化合物、其医药组合物及其用途。具体地，本发明提供一种式(I)化合物或其盐，其中，m为2至7的整数，以及R独立选自由氢及C1‑C20烷基所组成组的至少一者。该化合物用以促进癌细胞的细胞凋亡，以抑制癌细胞的生长。本发明进一步提供一种医药组合物，该医药组合物包含式(I)的化合物或其盐以及医药上可接受的载剂。本发明再进一步提供一种包含式(I)的化合物或其盐的用途，用于制造治疗癌症的药物。

公开号：

CN105503746B
作为产物：

描述：

2-甲基-2-丙基4-(3-氯丙基)-1-哌嗪羧酸酯在盐酸作用下，以乙酸乙酯为溶剂，以89%的产率得到1-(3-chloropropyl)piperazine dihydrochloride

参考文献：

名称：

具有有效抗癌活性的吉非替尼类似物的优化

摘要：

EGFR中吉非替尼（Iressa）的相互作用是氢键和通过喹唑啉和苯胺环的范德华力。但是，由于吉非替尼的吗啉代基团电子强度较弱，因此排列较差。设计并合成了一系列新的吉非替尼哌嗪子基类似物，其中吗啉代基团被各种哌嗪子基团取代。他们中的大多数表明对人类癌细胞系具有显着的抗癌活性。特别是，化合物52 – 54对癌细胞具有极好的效力。已经开发了用于合成吉非替尼中间体的会聚合成方法，该中间体可导致吉非替尼以及许多类似物。

DOI：

10.1016/j.bmcl.2014.09.056

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文献信息

COMPOUND FOR PROMOTING APOPTOSIS OF CANCER CELLS AND A PHARMACEUTICAL COMPOSITION CONTAINING THE SAME AND USES THEREOF

申请人：NATIONAL CHIAO TUNG UNIVERSITY

公开号：US20160068495A1

公开（公告）日：2016-03-10

The present invention provides a compound of Formula (I) and a salt thereof, wherein, m is an integer of 2 to 7, and R is independently at least one selected from the group consisting of hydrogen and C 1 -C 20 alkyl. The compound promotes apoptosis in cancer cell and inhibits its growth. The present invention also provides a pharmaceutical composition which comprises the compound of Formula (I), a salt thereof and a pharmaceutically acceptable carrier. The present invention further provides a method for production of the pharmaceutical composition used for treating cancer.

本发明提供了一种式（I）的化合物及其盐，其中，m为2至7的整数，R独立地至少选择自氢和C 1 -C 20 烷基的群组中的一种。该化合物促进癌细胞凋亡并抑制其生长。本发明还提供了一种包括式（I）的化合物、其盐和药学上可接受的载体的药物组合物。本发明进一步提供了一种用于治疗癌症的药物组合物的生产方法。
Method for overcoming drug resistance of EGFR mutation and cancerous stemness of human non-small cell lung carcinoma

申请人：NATIONAL CHIAO TUNG UNIVERSITY

公开号：US09980967B1

公开（公告）日：2018-05-29

EGFR mutation (T790M) and cancerous stemness have shown drug resistances in human non-small-cell lung cancer (NSCLC), thus development of novel drugs in overcoming drug resistances in the NSCLC therapy is highly desired. SP101 is a novel gefitinib derivative, which can bind the ATP-binding pocket of EGFR to inhibit its EGFR kinase activity. SP101 can reduce the drug resistances of EGFR mutation (T790M) and cancerous stemness in NSCLC. SP101 induced cancer cell death and apoptosis in the gefitinib-resistant EGFR mutation (T790M) H1975 cells. SP101 inhibited phosphorylated EGFR and its downstream Survivin proteins but conversely induced Caspase 3 activation for apoptosis induction. Moreover, SP101 could decrease Oct4 protein level and reduce Survivin proteins but conversely elicited active Caspase 3 in the xenograft human H1975 lung tumors in nude mice.

EGFR突变（T790M）和癌干细胞特性已经显示出对人非小细胞肺癌（NSCLC）药物的耐药性，因此开发新药物以克服NSCLC治疗中的药物耐药性是非常期望的。SP101是一种新型吉非替尼衍生物，它可以结合EGFR的ATP结合口袋，抑制其EGFR激酶活性。SP101可以减少NSCLC中EGFR突变（T790M）和癌干细胞特性的药物耐药性。SP101诱导了吉非替尼耐药的EGFR突变（T790M）H1975细胞的癌细胞死亡和凋亡。SP101抑制了磷酸化的EGFR及其下游的Survivin蛋白，但相反地诱导了Caspase 3的活化以诱导凋亡。此外，SP101可以降低Oct4蛋白水平，减少Survivin蛋白，但相反地在裸鼠体内异种移植的人类H1975肺肿瘤中引发活性Caspase 3。
Pyrrolopyrimidinone derivatives, process of preparation and use

申请人：——

公开号：US20030171361A1

公开（公告）日：2003-09-11

The invention relates to a series of pyrrolopyrimidinone derivatives of the formula (1), processes for their preparation, intermediates in their preparation, their use as therapeutic agents, and pharmaceutical compositions containing them.

本发明涉及一系列具有式(1)结构的吡咯并嘧啶酮衍生物，其制备方法，制备过程中的中间体，它们作为治疗剂的用途，以及含有它们的药物组合物。
Synthesis of Nitro Esters of Prednisolone, New Compounds Combining Pharmacological Properties of Both Glucocorticoids and Nitric Oxide

作者：Pier Giovanni Baraldi、Romeo Romagnoli、Maria del Carmen Nuñez、Mauro Perretti、Mark J. Paul-Clark、Massimiliano Ferrario、Mirco Govoni、Francesca Benedini、Ennio Ongini

DOI：10.1021/jm030964b

日期：2004.1.1

many pharmacological properties including antiinflammatory and immunosuppressive actions. However, their use over long periods is hampered by a number of severe side effects. Given the biological properties of nitric oxide (NO) and previous experience with nonsteroidal antiinflammatory agents, we synthesized new chemical entities combining both NO and GC properties. Here we report the synthesis of nitro

糖皮质激素（GC）因其许多药理特性（包括抗炎和免疫抑制作用）而广泛用于治疗中。然而，长期使用它们受到许多严重副作用的阻碍。鉴于一氧化氮（NO）的生物学特性以及以前使用非甾体类抗炎药的经验，我们合成了结合了NO和GC特性的新化学实体。在这里，我们报告了在皮质类固醇结构的C-21位置的羟基上，通过酯化反应（具有不同的连接子）获得的泼尼松龙硝基酯的合成。硝基氧基衍生物（2）的烷基链或邻硝基，间硝基和对硝基氧基甲基苯甲酸酯衍生物（3-5）的芳族连接基提供稳定的化合物，这些化合物释放NO并抑制G受体中的GC受体。生物学测定。为了提高溶解度，我们引入了水溶性更强的连接基，例如硝基氧烷基哌啶或-哌嗪基团（6-9）。这些化合物还保留了NO和泼尼松龙的特性。选择化合物5（NCX 1015）的原因在于它具有更好的特性：与泼尼松龙相比，具有更强的抗炎特性和更低的副作用。NCX 1015目前正在临床前开发中。
Piperazinylalkylthiopyrimidine derivatives, pharmaceutical compositions containing the same, and a process for the preparation of the active substance

申请人：EGIS Gyógyszergyár Rt.

公开号：US06469168B1

公开（公告）日：2002-10-22

Piperazinylalkylthiopyrimidine derivatives of formula (I), a process for preparing them, and pharmaceutical compositions containing them as active substances. The compounds are useful for the treatment of central nervous system disorders, especially anxiety.

Piperazinylalkylthiopyrimidine衍生物的化学式（I），其制备方法，以及含有它们作为活性成分的药物组合物。这些化合物对于治疗中枢神经系统疾病，尤其是焦虑症，非常有用。

1-(3-chloropropyl)piperazine dihydrochloride | 34782-06-4

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

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