4-(4-甲基吗啉)苯甲酸 | 62642-62-0

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(4-甲基吗啉)苯甲酸
• 中文别名: 4-吗啉甲基苯甲酸
• 英文名称: 4-(morpholinomethyl)benzoic acid
• 英文别名: 4-(morpholin-4-ylmethyl)benzoic acid；4-(Morpholin-4-ium-4-ylmethyl)benzoate
• CAS: 62642-62-0
• 化学式: C₁₂H₁₅NO₃
• mdl: MFCD01167722
• 分子量: 221.256
• InChiKey: QYBXZYYECZFQRX-UHFFFAOYSA-N

物化性质

• 熔点：
  179-183°C
• 沸点：
  369.8±32.0 °C(Predicted)
• 密度：
  1.233±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：
  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 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：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  应将物品存放在密封容器中，并放置在阴凉、干燥的地方。请确保储存位置远离氧化剂。

SDS

Name:	4-(Morpholinomethyl)benzoic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	62642-62-0

Section 1 - Chemical Product MSDS Name:4-(Morpholinomethyl)benzoic acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
62642-62-0	4-(Morpholinomethyl)benzoic 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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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

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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# 62642-62-0: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 180.3-181.3 deg C
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: C12H15O3N
Molecular Weight: 221.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 62642-62-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Morpholinomethyl)benzoic 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 22 Do not breathe dust.
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 62642-62-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 62642-62-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 62642-62-0 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-(4-甲基吗啉)苯甲酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 21.0h， 生成 4-(4-Morpholinylmethyl)benzoyl chloride
  参考文献：
  名称：

  3-氨基呋喃烷的新酰基衍生物及其抗疟原虫活性

  摘要：

  一项针对疟疾的药物风险投资（MMV）项目的N-酰化呋喃3胺已显示出对不同菌株恶性疟原虫的活性。制备了17种新的衍生物，并在体外测试了它们对两株恶性疟原虫血液阶段的活性。揭示了几种构效关系。活性强烈取决于酰基部分的性质。仅苯甲酰胺显示出有希望的活性。它们的苯环的取代方式影响化合物的活性和细胞毒性。另外，通过PAMPA计算（log P，log D，配体效率）或通过实验确定其物理化学参数（渗透率）。该ñ-（4-（3,4-二乙氧基苯基）-1,2,5-恶二唑-3-基）-3-（三氟甲基）苯甲酰胺具有良好的理化性质，对氯喹敏感菌株具有很高的抗血浆活性（IC 50（ NF54）= 0.019 µM）甚至更高的抗多重耐药菌株的抗疟原虫活性（IC 50（K 1）= 0.007 µM）。与MMV化合物相比，提高了通透性和抗多抗性菌株的活性。

  DOI：

  10.3390/ph14050412
• 作为产物：
  描述：

  甲基-4-(吗啉代甲基)-苯酸酯 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 20.0h， 以94%的产率得到4-(4-甲基吗啉)苯甲酸
  参考文献：
  名称：

  3-氨基呋喃烷的新酰基衍生物及其抗疟原虫活性

  摘要：

  一项针对疟疾的药物风险投资（MMV）项目的N-酰化呋喃3胺已显示出对不同菌株恶性疟原虫的活性。制备了17种新的衍生物，并在体外测试了它们对两株恶性疟原虫血液阶段的活性。揭示了几种构效关系。活性强烈取决于酰基部分的性质。仅苯甲酰胺显示出有希望的活性。它们的苯环的取代方式影响化合物的活性和细胞毒性。另外，通过PAMPA计算（log P，log D，配体效率）或通过实验确定其物理化学参数（渗透率）。该ñ-（4-（3,4-二乙氧基苯基）-1,2,5-恶二唑-3-基）-3-（三氟甲基）苯甲酰胺具有良好的理化性质，对氯喹敏感菌株具有很高的抗血浆活性（IC 50（ NF54）= 0.019 µM）甚至更高的抗多重耐药菌株的抗疟原虫活性（IC 50（K 1）= 0.007 µM）。与MMV化合物相比，提高了通透性和抗多抗性菌株的活性。

  DOI：

  10.3390/ph14050412

文献信息

• [EN] TANK-BINDING KINASE INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE KINASES SE LIANT À TANK
  申请人：GILEAD SCIENCES INC

  公开号：WO2015187684A1

  公开（公告）日：2015-12-10

  Compounds having the following formula (I) and methods of their use and preparation are disclosed:

  揭示了具有以下化学式（I）的化合物及其使用和制备方法。
• Modulators of indoleamine 2,3-dioxygenase and methods of using the same
  申请人：Combs P. Andrew

  公开号：US20060258719A1

  公开（公告）日：2006-11-16

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及色氨酸2,3-二氧化酶（IDO）的调节剂，以及其组合物和药用方法。
• PHENYLALANINE DIPEPTIDE DERIVATIVES, COMPOSITIONS AND USE THEREOF
  申请人：Liang Guangyi

  公开号：US20090247470A1

  公开（公告）日：2009-10-01

  Disclosed are a compound of formula I, stereoisomers, pharmaceutically acceptable salts or hydrates thereof, a pharmaceutical composition comprising the smae, a process for preparing the same and use thereof. The compound may also be used to prepare a medicament to treat viral infections, especially to prepare a medicament to treat hepatitis B virus and human immunodeficiency virus with little toxic side effects.

  公开了一种具有I式化合物、立体异构体、药学上可接受的盐或水合物的化合物，包括该化合物的药物组合物，制备该化合物的方法以及其用途。该化合物还可用于制备治疗病毒感染的药物，特别是用于制备治疗乙型肝炎病毒和人类免疫缺陷病毒的药物，具有较小的毒副作用。
• HCV INHIBITORS
  申请人：Green Michael J.

  公开号：US20080161254A1

  公开（公告）日：2008-07-03

  The present invention is directed to compounds that are antiviral agents. Specifically, the compounds of the present invention inhibit replication of HCV and are therefore useful in treating hepatitis C infections. The present invention is also directed to pharmaceutical compositions comprising these compounds and processes for preparing them.

  本发明涉及作为抗病毒剂的化合物。具体而言，本发明的化合物能抑制HCV的复制，因此在治疗丙型肝炎感染中非常有用。本发明还涉及包含这些化合物的药物组合物以及制备这些化合物的过程。
• HSP90 INHIBITING INDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING SAME AND USE THEREOF
  申请人：Bertin Luc

  公开号：US20120010241A1

  公开（公告）日：2012-01-12

  The invention relates to novel products having formula (I), wherein: R4 represents H, CH3, CH2CH3, CF3, F, Cl, Br, I; Het represents a heterocycle optionally substituted by one or more R1 or R′1 radicals selected from H, halogen, CF3, nitro, cyano, alkyl, hydroxy, mercapto, amino, alkylamino, dialkylamino, alkoxy, phenylalkoxy, alkylthio, carboxy that is free or sterified with an alkyl radical, carboxamide, CO—NH(alkyl), CON(alkyl)2, NH—CO-alkyl, sulfonamide, NH—SO2-alkyl, S(O)2-NHalkyl, S(O2)-N(alkyl)2, all of the alkyl, alkoxy and alkylthio radicals being optionally substituted; R being selected from the group comprising (A′), (B), (C), (D) and (F), wherein W1, W2, W3 represent independently CH or N, X represents O, S, NR2, C(O), S(O) or S(O)2; V represents H, Hal, —O—R2 or —NH—R2 with R2 representing H, alkyl, cycloalkyl or heterocycloalkyl, optionally substituted; said products being in all isomer forms, as well as the salts and intended for use as drugs.

  本发明涉及具有公式(I)的新产品，其中：R4代表H，CH3，CH2CH3，CF3，F，Cl，Br，I；Het代表一个杂环，可选地由一个或多个R1或R'1自由基取代，这些自由基选自H，卤素，CF3，硝基，腈基，烷基，羟基，巯基，氨基，烷基氨基，二烷基氨基，烷氧基，苯基烷氧基，烷基硫醚，游离或与烷基自由基酯化的羧基，羧酰胺，CO—NH(烷基)，CON(烷基)2，NH—CO-烷基，磺酰胺，NH—SO2-烷基，S(O)2-NH烷基，S(O2)-N(烷基)2，所有烷基，烷氧基和烷基硫醚自由基都是可选取代的；R选自包括(A′)，(B)，(C)，(D)和(F)的组，其中W1，W2，W3独立代表CH或N，X代表O，S，NR2，C(O)，S(O)或S(O)2；V代表H，Hal，—O—R2或—NH—R2，R2代表H，烷基，环烷基或杂环烷基，可选取代；所述产品为所有异构体形式，以及盐，用于作为药物使用。