9-溴壬酸乙酯 | 28598-81-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 9-溴壬酸乙酯
• 英文名称: ethyl 9-bromononanoate
• CAS: 28598-81-4
• 化学式: C₁₁H₂₁BrO₂
• 分子量: 265.191
• InChiKey: KXZBPLOPBKIUTC-UHFFFAOYSA-N

物化性质

• 沸点：
  180 °C / 30mmHg
• 密度：
  1.17
• 稳定性/保质期：
  如果按照规格正确使用和储存，则不会发生分解，也不存在已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  14
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090
• 危险性防范说明：
  P264,P280,P302+P352+P332+P313+P362+P364,P305+P351+P338+P337+P313
• 危险性描述：
  H315,H319
• 储存条件：
  请将贮藏器密封，并存放在阴凉、干燥处。同时，确保工作环境具备良好的通风或排气设施。

SDS

Ethyl 9-Bromononanoate Revision number: 1
SAFETY DATA SHEET

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Section 1. BASE INFORMATION
Product name: Ethyl 9-Bromononanoate

Revision number: 1

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Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Category 2
Skin corrosion/irritation
Serious eye damage/eye irritation Category 2A
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
Pictograms or hazard symbols
Signal word Warning
Hazard statement Causes skin irritation
Causes serious eye irritation
Precautionary statements
[Prevention] Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): Ethyl 9-Bromononanoate
Percent: >95.0%(GC)
CAS Number: 28598-81-4
Synonyms: 9-Bromononanoic Acid Ethyl Ester
Chemical Formula: C11H21BrO2

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Ethyl 9-Bromononanoate

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Section 4. FIRST AID MEASURES
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Extinguishing media not to Solid streams of water
be used:
Specific hazards: Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
Specific methods: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

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Section 7. HANDLING AND STORAGE
Handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapor or mist. Wash hands and face thoroughly after handling.
Use a ventilation, local exhaust if vapor or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Storage
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Law is followed.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Liquid
Physical state (20°C):
Form: clear
Ethyl 9-Bromononanoate

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Color: Colorless - Pale yellow
Odor: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling Point/Range: 180 °C/4kPa
Flash Point: No data available
Explosive limits
No data available
Lower:
Upper: No data available
1.17
Density:
Solubility: No data available

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Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: No special reactivity has been reported.
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen bromide
Products:

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Section 11. TOXICOLOGICAL INFORMATION
No data available
Acute Toxicity:
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobillity in soil
log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not Listed
Ethyl 9-Bromononanoate

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  9-溴壬酸乙酯 在 氢氧化钾 、 sodium hydroxide 、 sodium amide 、 乙二醇 作用下， 生成 2,2-diphenyl-undecanedioic acid dimethyl ester
  参考文献：
  名称：

  Salmon-Legagneur et al., Bulletin de la Societe Chimique de France, 1957, p. 1463,1467

  摘要：

  DOI：
• 作为产物：
  描述：

  癸二酸氢乙酯 生成 9-溴壬酸乙酯
  参考文献：
  名称：

  抗生素及相关物质研究。十二. 10-Oxo-11-dodecenoic Acid 和 11-Oxo-12-tridecenoic Acid 抗肿瘤物质的合成

  摘要：

  1) 11-Oxo-12-tridecenoic acid (IXa) 由 9-bromononanoate (II) 通过 11-oxododecanoic acid (IVa) 和相应的曼尼希碱 Va. 2) 10-Oxo-11-dodecenoic acid ( IXb) 由 10-氧代十一烷酸 (IVb) 通过相应的曼尼希碱 Vb 制备。3）已经发现IXa和IXb具有抗肿瘤和抗真菌活性。

  DOI：

  10.1246/bcsj.34.308

文献信息

• Hepatoselective Dihydroquinolizinone Bis-acids for HBsAg mRNA Degradation
  作者：Nicky Hwang、Liren Sun、Daisy Noe、Patrick Y. S. Lam、Tianlun Zhou、Timothy M. Block、Yanming Du

  DOI：10.1021/acsmedchemlett.1c00228

  日期：2021.7.8

  with a dihydroquinolizinone (DHQ) scaffold has been shown to reduce circulating levels of HBsAg in animals, representing a first for a small molecule. Reductions of HBsAg were a result of the compound’s effect on HBsAg mRNA levels. However, commercial development by Roche of a DHQ lead compound, RG-7834, was stopped due to undisclosed toxicity issues. Herein we report our effort to convert the systemic

  慢性乙型肝炎 (CHB) 的特征是血液循环中的乙型肝炎病毒 (HBV) 表面抗原 (HBsAg) 水平较高。CHB 干预的一个主要目标是减少或消除这种抗原血症。但是，目前没有批准的方法可以做到这一点。具有二氢喹啉酮 (DHQ) 支架的新型化合物家族已被证明可以降低动物体内 HBsAg 的循环水平，这是小分子的首创。HBsAg 的降低是化合物对 HBsAg mRNA 水平的影响的结果。然而，由于未公开的毒性问题，罗氏停止了 DHQ 先导化合物 RG-7834 的商业开发。在这里，我们报告了我们将全身性 RG7834 化合物转化为肝选择性 DHQ 类似物以限制其分布到血液中并因此限制到其他身体组织的努力。
• Inhibition of <i>Pneumocystis carinii</i>, <i>Toxoplasma </i><i>gondii</i>, and <i>Mycobacterium avium</i> Dihydrofolate Reductases by 2,4-Diamino-5-[2-methoxy-5-(ω-carboxyalkyloxy)benzyl]pyrimidines:  Marked Improvement in Potency Relative to Trimethoprim and Species Selectivity Relative to Piritrexim
  作者：Andre Rosowsky、Ronald A. Forsch、Sherry F. Queener

  DOI：10.1021/jm010407u

  日期：2002.1.1

  A series of previously undescribed 2,4-diamino-5-[2-methoxy-5-alkoxybenzyl]pyrimidines (3a-e) and 2,4-diamino-5-[2-methoxy-5-(omega-carboxyalkyloxy)benzyl]pyrimidines (3f-k) with up to eight CH2 groups in the alkoxy or omega-carboxyalkyloxy side chain were synthesized and tested for the ability to inhibit partially purified dihydrofolate reductase (DHFR) from Pneumocystis carinii (Pc), Toxoplasma gondii

  一系列先前未描述的2,4-二氨基-5- [2-甲氧基-5-烷氧基苄基]嘧啶（3a-e）和2,4-二氨基-5- [2-甲氧基-5-（ω-羧基烷氧基）苄基合成了在烷氧基或ω-羧烷基氧基侧链中具有最多八个CH2基的]嘧啶（3f-k），并测试了其抑制卡氏肺孢子虫（Pc），弓形虫（Tg）的部分纯化的二氢叶酸还原酶（DHFR）的能力。 ，鸟分枝杆菌（Ma）和大鼠肝脏，并与两种标准抑制剂甲氧苄氨嘧啶（1）和派瑞特辛（2）进行比较。已知后一种药物非常有效，但对结合哺乳动物DHFR表现出明显的偏爱，而前一种药物对寄生虫酶的选择性很高，但抑制作用却弱得多。合成化合物3a-k的基本策略是，同时具有1和2某些特征的杂化结构可能比任何一种母体药物都具有更有利的效价和选择性组合。选择类似物3f-k是基于这样的想法，即相对于哺乳动物DHFR的活性位点，酸性ω-羧基可能优先与任何寄生虫物种的DHFR的活性位点的碱性中心相
• Compounds and Their Use in Treating Cancer
  申请人：AstraZeneca AB

  公开号：US20190194190A1

  公开（公告）日：2019-06-27

  The specification generally relates to compounds of Formula (I): and pharmaceutically acceptable salts and prodrugs thereof, where R 1 , R 4 , R 5 , R 6 , R 7 , Linker, X, Y, A, G, D and E have any of the meanings defined herein. This specification also relates to the use of such compounds and pharmaceutically acceptable salts and prodrugs thereof in methods of treatment of the human or animal body, for example in prevention or treatment of cancer. This specification also relates to processes and intermediate compounds involved in the preparation of such compounds and to pharmaceutical compositions containing them.

  本说明书一般涉及公式(I)的化合物： 以及药学上可接受的盐和前药，其中R1、R4、R5、R6、R7、Linker、X、Y、A、G、D和E具有此处定义的任何含义。本说明书还涉及将此类化合物以及药学上可接受的盐和前药用于治疗人体或动物体的方法，例如用于预防或治疗癌症。本说明书还涉及制备此类化合物涉及的工艺和中间化合物，以及含有它们的药物组合物。
• Discovery and Optimization of α-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia
  作者：Jinhao Liang、Yi-You Huang、Qian Zhou、Yuqi Gao、Zhe Li、Deyan Wu、Si Yu、Lei Guo、Zhen Chen、Ling Huang、Steven H. Liang、Xixin He、Ruibo Wu、Hai-Bin Luo

  DOI：10.1021/acs.jmedchem.0c00060

  日期：2020.3.26

  To validate PDE4 inhibitors as novel therapeutic agents against vascular dementia (VaD), twenty-five derivatives were discovered from the natural inhibitor α-mangostin (IC50＝1.31 μM). Hit-to-lead optimization identified a novel and selective PDE4 inhibitor 4e (IC50 = 17 nM), which adopted a different binding pattern from PDE4 inhibitors roflumilast and rolipram. Oral administration of 4e at a dose

  为了验证PDE4抑制剂是抗血管性痴呆（VaD）的新型治疗剂，从天然抑制剂α-Mangostin（IC50 ＝ 1.31μM）中发现了25种衍生物。逐项优化确定了一种新型的选择性PDE4抑制剂4e（IC50 = 17 nM），它采用了与PDE4抑制剂roflumilast和rolipram不同的结合方式。以10 mg / kg的剂量口服4e在VaD模型中显示出显着的治疗效果，并且不会对比格犬造成呕吐，表明其作为新型抗VaD剂的潜力。
• COMPOUND WITH ANTICANCER ACTIVITY
  申请人：KYOWA KIRIN CO., LTD.

  公开号：US20210024540A1

  公开（公告）日：2021-01-28

  A compound having anticancer activity, or a pharmaceutically acceptable salt thereof is provided. Used is a compound represented by the following formula (I) or a pharmaceutically acceptable salt thereof: (wherein, L 1 and L 2 are the same or different and each represents a group represented by one formula selected from the group consisting of formulas (A) to (F), and S represents a group represented by one formula selected from the group consisting of formulas (S1) to (S18)).

  提供具有抗癌活性的化合物，或其药用可接受的盐。所使用的化合物表示为以下式（I）或其药用可接受的盐： （其中，L1和L2相同或不同，每个代表从(A)到(F)式组成的一种式子所代表的基团，S代表从(S1)到(S18)式组成的一种式子所代表的基团）。