3-(3-氟-4-甲氧基苯甲酰)丙酸 | 347-63-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(3-氟-4-甲氧基苯甲酰)丙酸
• 中文别名: 3-(3-氟-4-甲氧基苯甲酰基)-丙酸
• 英文名称: 3-(3-fluoro-4-methoxybenzoyl)propionic acid
• 英文别名: 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
• CAS: 347-63-7
• 化学式: C₁₁H₁₁FO₄
• mdl: MFCD00020538
• 分子量: 226.204
• InChiKey: SNRFVYKMDZSFED-UHFFFAOYSA-N

物化性质

• 熔点：
  167-171 °C(lit.)
• 沸点：
  422.6±35.0 °C(Predicted)
• 密度：
  1.279±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2918990090
• 安全说明：
  S26,S36

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-(3-Fluoro-4-methoxybenzoyl)propionic acid
CAS-No. : 347-63-7
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C11H11FO4
Molecular Weight : 226,2 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 167 - 171 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(3-氟-4-甲氧基苯甲酰)丙酸 在 盐酸 、 氢溴酸 、 溶剂黄146 作用下， 生成 4-hydroxy-3-fluoro-gamma-oxobenzenebutanoic acid, methyl ester
  参考文献：
  名称：

  （βR *，γS *）-4-[[3-（4-乙酰基-3-羟基-2-丙基苯氧基）丙基]硫代]-γ-羟基-β-甲基苯丁酸钠的设计与合成：白三烯D4的选择性，口服活性受体拮抗剂。

  摘要：

  DOI：

  10.1021/jm00159a003
• 作为产物：
  描述：

  tert-butyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 生成 3-(3-氟-4-甲氧基苯甲酰)丙酸
  参考文献：
  名称：

  PYRAZOLONE DERIVATIVE AND PDE INHIBITOR CONTAINING THE SAME AS ACTIVE INGREDIENT

  摘要：

  提供一种新颖的吡唑酮衍生物， represented by the following general formula (1)，该衍生物可用作药物，并具有磷酸二酯酶抑制作用： 其中 R1，R2：C1-6烷基；R3，R4：H，X，C1-6烷氧基；Z：O，S；A：AA，BB，其中AA代表 其中BB代表 其中R5：H，C1-6烷基；R6，R7：C1-6烷基。

  公开号：

  EP2168960A1

文献信息

• Substituted piperazines and diazepanes
  申请人：——

  公开号：US20040019039A1

  公开（公告）日：2004-01-29

  A novel class of substituted piperazines and diazepanes, pharmaceutical compositions comprising them and use thereof in the treatment of diseases and disorders related to the histamine H3 receptor. More particularly, the compounds are useful for the treatment of diseases and disorders in which an interaction with the histamine H3 receptor is beneficial.

  一种新型的取代哌嗪和二氮杂环庚烷类化合物，包括它们的药物组合物以及在治疗与组胺H3受体相关的疾病和紊乱中的应用。更具体地说，这些化合物对于治疗需要与组胺H3受体相互作用有益的疾病和紊乱是有用的。
• [4R]-3-(.omega.-Aroylpropionyl)-4-thiazolidinecarboxylic acids and esters
  申请人：American Cyanamid Company

  公开号：US04374249A1

  公开（公告）日：1983-02-15

  This disclosure describes novel [4R]-3-(.omega.-aroylpropionyl)-4-thiazolidinecarboxylic acids and esters and the cationic salts thereof which are useful as hypotensive agents in mammals.

  这份披露描述了新型的[4R]-3-(.omega.-芳酰基丙酰基)-4-噻唑烷甲酸及其酯以及相应的阳离子盐，它们在哺乳动物中作为降压剂是有用的。
• SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF
  申请人：Calderwood Emily F.

  公开号：US20120015942A1

  公开（公告）日：2012-01-19

  This invention provides compounds of formula (I): wherein R 1a , R 1b , R 1c , R 2a , R 2b , R 2c , and R 2d have values as described in the specification, useful as inhibitors of HDAC6. The invention also provides pharmaceutical compositions comprising the compounds of the invention and methods of using the compositions in the treatment of proliferative, inflammatory, infectious, neurological or cardiovascular diseases or disorders.

  这项发明提供了式（I）的化合物： 其中R1a、R1b、R1c、R2a、R2b、R2c和R2d的取值如规范中所述，可用作HDAC6的抑制剂。该发明还提供了包括该发明化合物的药物组合物，以及在治疗增殖性、炎症性、感染性、神经系统或心血管疾病或紊乱中使用这些组合物的方法。
• Synthesis and biological evaluation of new 3(2<i>H</i>)-pyridazinone derivatives as non-toxic anti-proliferative compounds against human colon carcinoma HCT116 cells
  作者：Zeynep Özdemir、Semra Utku、Bijo Mathew、Simone Carradori、Giustino Orlando、Simonetta Di Simone、Mehmet Abdullah Alagöz、Azime Berna Özçelik、Mehtap Uysal、Claudio Ferrante

  DOI：10.1080/14756366.2020.1755670

  日期：2020.1.1

  Novel 3(2H)-pyridazinone derivatives were designed, synthesised in satisfactory yields and evaluated in different experimental assays to assess their preliminary toxicity in vivo and anti-proliferative effects against HCT116 cell lines in vitro. Artemia salina lethality test provided LC50 values >100 µg/mL for all compounds. Successive assays revealed that some compounds were endowed with a promising

  设计、合成了新型3(2H)-哒嗪酮衍生物，并以令人满意的产率进行了评估，并在不同的实验测定中进行了评估，以评估其初步的体内毒性和体外对HCT116细胞系的抗增殖作用。卤虫致死率测试得出所有化合物的 LC50 值 >100 µg/mL。连续的测定表明，一些化合物被赋予了对 HCT116 细胞有希望的抗增殖作用，单独使用或通过血清素作为促炎因子刺激，以模拟体内癌细胞微环境的炎症模型。此外，监测用这些新合成的化合物治疗后的激尿酸水平，作为结肠癌模型中抗增殖的标志物。同类最佳化合物获得的 IC50 值与作为参考药物的柔红霉素相当。相反，这些化合物不能抵消伤口愈合范例中人类癌症 HCT116 细胞系的自发迁移。
• Synthesis and dopaminergic activity of some halogenated mono- and dihydroxylated 2-aminotetralins
  作者：Joseph Weinstock、Dimitri Gaitanopoulos、Hye Ja Oh、Francis R. Pfeiffer、Carole B. Karash、Joseph W. Venslavsky、Henry M. Sarau、Kathryn E. Flaim、J. Paul Hieble、Carl Kaiser

  DOI：10.1021/jm00159a010

  日期：1986.9

  fluoro substituent into the 6-position increases dopaminergic potency. Also, in this series replacement of the 7-hydroxyl group with a halogen results in inversion of activity from dopamine receptor agonist to antagonist. The present study was aimed at exploring the possibility that the structure-activity observations in the 3-benzazepine series of dopaminergic agents might be extrapolated to another class

  在一系列7,8-二羟基-1-苯基四氢-3-苯并ze庚因多巴胺受体激动剂中，将氯或氟取代基引入6-位可提高多巴胺能。同样，在该系列中，用卤素取代7-羟基导致活性从多巴胺受体激动剂转化为拮抗剂。本研究旨在探讨将3-benzazepine系列多巴胺能药物的结构活性观察结果推断到另一类多巴胺受体激动剂2-氨基四氢萘的可能性。因此，制备了一系列的氯和氟取代的单和二羟基的2-氨基四氢萘并在D-1和D-2受体相关的测试中评估了多巴胺能性质。将氯取代基引入该系列原型的8位，即 2-氨基-6,7-二羟基四氢化萘（ADTN）产生了对多巴胺受体D-1亚群具有高度选择性的化合物；在与D-1受体相关的测试中，它的作用与ADTN相同或更高，在涉及D-2受体的测试中，有效性大大降低。用8-氟-ADTN观察到了类似的效果。然而，8-氯取代的ADTN的N-（4-羟基苯乙基）-N-丙基衍生物4g显示出显着的D-2结合亲和力。

表征谱图