4-氧代-4-(4-丙氧苯基)丁酸 | 39496-82-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氧代-4-(4-丙氧苯基)丁酸
• 英文名称: 4-oxo-4-(4-propoxyphenyl)butanoic acid
• 英文别名: 3-<4-Propyloxy-benzoyl>-propionsaeure；4-oxo-4-(4-propoxy-phenyl)-butyric acid；4-Oxo-4-(4-propyloxy-phenyl)-buttersaeure；4-Oxo-4-(4-propoxy-phenyl)-buttersaeure；3-(p-propoxybenzoyl)propionic acid
• CAS: 39496-82-7
• 化学式: C₁₃H₁₆O₄
• mdl: MFCD00100661
• 分子量: 236.268
• InChiKey: XYZVSEPTKOAAPV-UHFFFAOYSA-N

物化性质

• 熔点：
  114-115 °C
• 沸点：
  435.0±25.0 °C(Predicted)
• 密度：
  1.149±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090

SDS

Name:	4-Oxo-4-(4-propoxyphenyl)butanoic acid 97% Material Safety Data Sheet
Synonym:	3-(4-n-Propyloxybenzoyl)propionic aci
CAS:	39496-82-7

Section 1 - Chemical Product MSDS Name:4-Oxo-4-(4-propoxyphenyl)butanoic acid 97% Material Safety Data Sheet
Synonym:3-(4-n-Propyloxybenzoyl)propionic aci

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
39496-82-7	4-Oxo-4-(4-propoxyphenyl)butanoic acid	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with 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:
Treat symptomatically and supportively.

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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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 39496-82-7: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C13H16O4
Molecular Weight: 236

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 39496-82-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Oxo-4-(4-propoxyphenyl)butanoic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 39496-82-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 39496-82-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 39496-82-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氧代-4-(4-丙氧苯基)丁酸 生成 4-oxo-4-(4-propoxy-phenyl)-butyric acid methyl ester
  参考文献：
  名称：

  Trivedi; Nargund, Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1942, vol. 11/3 A, p. 127,129

  摘要：

  DOI：
• 作为产物：
  描述：

  丁二酸酐 、 丙氧基苯 在 三氯化铝 、 硝基苯 作用下， 生成 4-氧代-4-(4-丙氧苯基)丁酸
  参考文献：
  名称：

  Trivedi; Nargund, Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1942, vol. 11/3 A, p. 127,129

  摘要：

  DOI：

文献信息

• NOVEL INHIBITORS
  申请人：Heiser Ulrich

  公开号：US20110092501A1

  公开（公告）日：2011-04-21

  The invention relates to novel pyrrolidine derivatives of formula (I): wherein R 1 , R 2 and R 3 are as defined herein, as inhibitors of glutaminyl cyclase (QC, EC 2.3.2.5). QC catalyzes the intramolecular cyclization of N-terminal glutamine residues into pyroglutamic acid (5-oxo-prolyl, pGlu*) under liberation of ammonia and the intramolecular cyclization of N-terminal glutamate residues into pyroglutamic acid under liberation of water.

  本发明涉及新颖的吡咯烷衍生物，其具有如下公式(I)：其中R1、R2和R3如本文所述定义，作为谷氨酰胺环化酶（QC，EC 2.3.2.5）的抑制剂。谷氨酰胺环化酶催化N末端谷氨酰胺残基形成焦谷氨酸（5-氧代脯氨酸，pGlu*）的分子内环化，并释放氨，以及催化N末端谷氨酸残基形成焦谷氨酸的分子内环化，并释放水。
• [EN] HETEROCYLCIC DERIVATIVES AS INHIBITORS OF GLUTAMINYL CYCLASE<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE GLUTAMINYLE CYCLASE
  申请人：PROBIODRUG AG

  公开号：WO2011029920A1

  公开（公告）日：2011-03-17

  The invention relates to novel pyrrolidine derivatives of formula (I), wherein R1, R2 and R3 are as defined herein, as inhibitors of glutaminyl cyclase (QC, EC 2.3.2.5). QC catalyzes the intramolecular cyclization of N-terminal glutamine residues into pyroglutamic acid (5-oxo-prolyl, pGlu*) under liberation of ammonia and the intramolecular cyclization of N-terminal glutamate residues into pyroglutamic acid under liberation of water.

  本发明涉及一种新的吡咯烷衍生物，其化学式为（I），其中R1、R2和R3如本文所定义，在抑制谷氨酰环化酶（QC，EC 2.3.2.5）方面具有作用。QC催化N-末端谷氨酰残基的分子内环化成为吡咯谷氨酸（5-氧代脯氨酰基，pGlu*），同时释放氨，并将N-末端谷氨酸残基的分子内环化成为吡咯谷氨酸，并释放水。
• Shah; Phalnikar, Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1944, vol. 13/3 A, p. 22,24, 25
  作者：Shah、Phalnikar

  DOI：——

  日期：——
• OZEKI KOHJI; ISHIZUKA YASUHIRO; SAWADA MASAHIRO; SHIMAMURA HIROSHI; ICHIK+, J. PHARM. SOC. JAP., 107,(1987) N 4, 268-273
  作者：OZEKI KOHJI、 ISHIZUKA YASUHIRO、 SAWADA MASAHIRO、 SHIMAMURA HIROSHI、 ICHIK+

  DOI：——

  日期：——
• LOW AFFINITY SCREENING METHOD
  申请人：Graffinity Pharmaceuticals Aktiengesellschaft

  公开号：EP1360489A1

  公开（公告）日：2003-11-12