hexahydro-1-azepinopropanamine | 3437-33-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: hexahydro-1-azepinopropanamine
• 英文别名: 3-N-hexamethyleneiminopropylamine；N-(3-aminopropyl)hexamethyleneimine；3-hexamethyleneimino-1-propylamine；1-(3-aminopropyl)azepane；N-(γ-Aminopropyl)-hexamethylenimin；γ-Hexamethyleniminopropylamin；3-hexahydroazepin-1-yl-propylamine；3-(azepan-1-yl)propan-1-amine；3-(1-azepanyl)-1-propanamine；N-(3-aminopropyl)-hexahydroazepine；3-(homopiperidinyl)propylamine
• CAS: 3437-33-0
• 化学式: C₉H₂₀N₂
• mdl: MFCD00020990
• 分子量: 156.271
• InChiKey: FXTRRLIESPAUHT-UHFFFAOYSA-N

物化性质

• 沸点：
  70-72°C 0,5mm
• 密度：
  0.9229 g/cm3(Temp: 42 °C)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 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：
  29.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 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 2735
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P270,P271,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P403+P233,P405,P501
• 危险性描述：
  H302,H335,H314

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-(1-Azepanyl)-1-propanamine
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-(1-Azepanyl)-1-propanamine
CAS number: 3437-33-0

---

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H20N2
Molecular weight: 156.3

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  hexahydro-1-azepinopropanamine 在 乙醇 作用下， 生成 2,5-bis-[3-(1-benzyl-hexahydro-azepinium-1-yl)-propylamino]-[1,4]benzoquinone; dibromide
  参考文献：
  名称：

  DE942028

  摘要：

  公开号：
• 作为产物：
  描述：

  3-六亚甲基氨基丙腈 在 lithium aluminium tetrahydride 、 乙醚 作用下， 生成 hexahydro-1-azepinopropanamine
  参考文献：
  名称：

  Antihypertensively Active Amidoximes

  摘要：

  DOI：

  10.1021/ja01547a076

文献信息

• Identification and Structure-Activity Relationship Studies of Small-Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1
  作者：Dina Robaa、Tobias Wagner、Chiara Luise、Luca Carlino、Joel McMillan、Ralf Flaig、Roland Schüle、Manfred Jung、Wolfgang Sippl

  DOI：10.1002/cmdc.201600362

  日期：2016.10.19

  therapeutic target. Small‐molecule inhibitors of Spindlin1 should be valuable as chemical probes as well as potential new therapeutics. We applied an iterative virtual screening campaign, encompassing structure‐ and ligand‐based approaches, to identify potential Spindlin1 inhibitors from databases of commercially available compounds. Our in silico studies coupled with in vitro testing were successful in

  甲基赖氨酸阅读蛋白 Spindlin1 与多种癌症的肿瘤发生有关，可能是一个有吸引力的新治疗靶点。Spindlin1 的小分子抑制剂作为化学探针和潜在的新疗法应该很有价值。我们应用了一个迭代虚拟筛选活动，包括基于结构和配体的方法，从市售化合物的数据库中识别潜在的 Spindlin1 抑制剂。我们的计算机模拟研究与体外测试相结合，成功识别了新型 Spindlin1 抑制剂。几种 4-氨基喹唑啉和喹唑啉硫酮衍生物属于活性命中化合物，这表明这些支架代表了用于开发 Spindlin1 抑制剂的有前景的先导结构。因此进行了随后的铅优化研究，并合成了两种铅支架的许多衍生物。这导致发现了 Spindlin1 的新型抑制剂，并有助于探索这些抑制剂系列的构效关系。
• Sulfonamides having antiangiogenic and anticancer activity
  申请人：——

  公开号：US20040157836A1

  公开（公告）日：2004-08-12

  Compounds having methionine aminopeptidase-2 inhibitory (MetAP2) are described. Also described are pharmaceutical compositions comprising the compounds, methods of treatment using the compounds, methods of inhibiting angiogenesis, and methods of treating cancer.

  描述了具有蛋氨酸氨基肽酶-2抑制剂（MetAP2）的化合物。还描述了包括这些化合物的药物组合物、使用这些化合物的治疗方法、抑制血管生成的方法以及治疗癌症的方法。
• Microtubing-Reactor-Assisted Aliphatic C−H Functionalization with HCl as a Hydrogen-Atom-Transfer Catalyst Precursor in Conjunction with an Organic Photoredox Catalyst
  作者：Hong-Ping Deng、Quan Zhou、Jie Wu

  DOI：10.1002/anie.201804844

  日期：2018.9.24

  Chlorine radical, which is classically generated by the homolysis of Cl2 under UV irradiation, can abstract a hydrogen atom from an unactivated C(sp3)−H bond. We herein demonstrate the use of HCl as an effective hydrogen‐atom‐transfer catalyst precursor activated by an organic acridinium photoredox catalyst under visible‐light irradiation for C−H alkylation and allylation. The key to success relied

  氯自由基通常是由Cl 2在紫外线照射下均质化而产生的，它可以从未激活的C（sp 3）-H键中提取氢原子。我们在本文中证明了使用HCl作为有机hydrogen啶氧化还原催化剂在可见光照射下活化C-H烷基化和烯丙基化的有效氢原子转移催化剂前体。成功的关键在于利用微管反应器来维持挥发性HCl催化剂。这种基于氯的光介导的C-H活化方案对多种未活化的C（sp 3）-H键模式均有效，即使是主要的C（sp 3）-H键，如乙烷。快速获取大量未官能化烷烃原料中的几种药物说明了该策略的优点。
• [EN] QUINAZOLINE DERIVATIVES FOR USE AGAINST CANCER<br/>[FR] DERIVES DE QUINAZOLINE A UTILISER CONTRE LE CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2006040526A1

  公开（公告）日：2006-04-20

  The invention concerns quinazoline derivatives of Formula (I) or a pharmaceutically-acceptable salt, solvate or pro-drug thereof, wherein each of p, R1, q, R2, R3, R4, R5, Ring A, X1, R6, r and R7 has any of the meanings defined in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders or in the treatment of disease states associated with angiogenesis and/or vascular permeability.

  本发明涉及式(I)喹唑啉衍生物或其药物可接受的盐、溶剂化物或前药，其中p、R1、q、R2、R3、R4、R5、环A、X1、R6、r和R7各自具有说明书中定义的任何含义；其制备方法、含有它们的药物组合物以及它们在制造用于治疗细胞增殖障碍或治疗与血管生成和/或血管通透性相关的疾病状态的药物中的应用。
• QUINOLINE DERIVATIVES
  申请人：Jung Frederic Henri

  公开号：US20090076075A1

  公开（公告）日：2009-03-19

  The invention concerns quinoline derivatives of Formula I or a pharmaceutically-acceptable salt thereof, wherein each of X 1 , p, R 1 , q, R 2 , R 3 , R 4 , R 5 Ring A, r and R 6 has any of the meanings defined hereinbefore in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders.

  这项发明涉及公式I的喹啉衍生物或其药用盐，其中X 1 ，p，R 1 ，q，R 2 ，R 3 ，R 4 ，R 5 ，环A，r和R 6 中的每一个具有在描述中定义的任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱的药物的药物中的使用。