1-氨基-3-(4-甲氧基苯氧基)丙-2-醇 | 5002-93-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-氨基-3-(4-甲氧基苯氧基)丙-2-醇
• 中文别名: 1-氨基-3-(4-甲氧基苯氧基)丙烷-2-醇
• 英文名称: (2RS)-1-amino-3-(4-methoxyphenoxy)-2-propanol
• 英文别名: 2-hydroxy-3-(4-methoxyphenoxy)-propylamine；1-amino-3-(4-methoxy-phenoxy)-propan-2-ol；2-hydroxy-3-p-methoxy-phenoxy-propylamine；3-amino-1-(4-methoxyphenoxy)-propan-2-ol；3-amino-1-(4-methoxyphenoxy)propan-2-ol；2-Hydroxy-3-(p-methoxyphenoxy)-propylamin；1-Amino-3-(4-methoxyphenoxy)propan-2-ol
• CAS: 5002-93-7
• 化学式: C₁₀H₁₅NO₃
• mdl: MFCD00205693
• 分子量: 197.234
• InChiKey: KFQPRNVTVMCYEH-UHFFFAOYSA-N

物化性质

• 熔点：
  110-112
• 溶解度：
  DMSO（微溶）、乙醇（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 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,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2922509090
• 储存条件：
  室温

SDS

Name:	1-Amino-3-(4-methoxyphenoxy)propan-2-ol 95+% Material Safety Data Sheet
Synonym:
CAS:	5002-93-7

Section 1 - Chemical Product MSDS Name:1-Amino-3-(4-methoxyphenoxy)propan-2-ol 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5002-93-7	1-Amino-3-(4-methoxyphenoxy)propan-2-o	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 5002-93-7: 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: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 110 - 112 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: C10H15NO3
Molecular Weight: 197

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid chlorides.
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# 5002-93-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Amino-3-(4-methoxyphenoxy)propan-2-ol - 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
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 3259
Packing Group: III
IMO
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing Group: III
RID/ADR
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
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.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 5002-93-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5002-93-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5002-93-7 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：

  1-氨基-3-(4-甲氧基苯氧基)丙-2-醇 、 3-(4-氯苯甲酰)丙酸 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以31%的产率得到(2S,7aR)-7a-(4-chlorophenyl)-2-[(4-methoxyphenoxy)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
  参考文献：
  名称：

  Substituted Tetrahydropyrrolo[2,1-b]oxazol-5(6H)-ones and Tetrahydropyrrolo[2,1-b]thiazol-5(6H)-ones as Hypoglycemic Agents

  摘要：

  A series of substituted tetrahydropyrrolo[2,1-b]oxazol-5(6H)-one and tetrahydropyrrolo[2,1-b]thiazol-5(6H)-ones was synthesized from amino alcohols or amino thiols and keto acids. A pharmacological model based on the results obtained with these compounds led to the synthesis and evaluation of a series of isoxazoles and other monocyclic compounds. These were evaluated for their ability to enhance glucose utilization in cultured L6 myocytes. The in vivo hypoglycemic efficacy and potency of these compounds were evaluated in a model of type 2 diabetes mellitus (non-insulin-dependent diabetes mellitus), the ob/ob mouse. 25a(2S) (SDZ PGU 693) was selected for further pharmacological studies.

  DOI：

  10.1021/jm9803121

文献信息

• Pharmaceutically active pyrrolidine derivatives as bax inhibitors
  申请人：——

  公开号：US20030171309A1

  公开（公告）日：2003-09-11

  The present invention is related to new substituted pyrrolidine derivatives of formula (I). Said compounds are preferably for use as pharmaceutically active compounds. Specifically, pyrrolidine derivatives of formula (I) are useful in the treatment and/or prevention of neurodegenerative disorders, diseases associated with polygultamine tracts, epilepsy, ischemia, infertility, cardiovascular disorders renal hypoxia, hepatitis and AIDS. Said pyrrolidine derivatives display a modulatory and most notably a down-regulating-up to an inhibitory-activity with respect to the cellular death agonist Bax and/or the activation pathways leading to Bax and allows therefore to block the release of cytochrome (c). The present invention is furthermore related to novel pharmaceutically activity substituted pyrrolidine derivatives as well as to methods of their preparation, wherein X is selected from the group consisting of O, S, CR<6>R<7>, NOR<6>, NNR<6>R<7>; A is selected from the group consisting of —(C═O)—, —(C═O)—O—, —C(═NH)—, —(C═O)—NH—, —(C═S)—NH, —SO2-, —SO2NH—; —CH2-; B is either a group —(C═O)—NR<8>R<9> or represents a heterocyclic residue having the formula (II) wherein Q is NR<10>, O or S; n is an integer selected of 0, 1 or 2; Y, Z and E form together with the 2 carbons to which they are attached a 5-6 membered aryl or heteroaryl ring.

  本发明涉及新的取代吡咯烷衍生物的化学式(I)。所述化合物通常用作药用活性化合物。具体来说，化学式(I)的吡咯烷衍生物在治疗和/或预防神经退行性疾病、与多谷氨酸氨基酸序列相关的疾病、癫痫、缺血、不孕症、心血管疾病、肾脏缺氧、肝炎和艾滋病方面具有用处。所述吡咯烷衍生物显示出对细胞死亡促进子Bax和/或导致Bax激活途径的调节作用，最显著地是下调至抑制活性，并因此允许阻止细胞色素(c)的释放。本发明还涉及新的具有药用活性的取代吡咯烷衍生物，以及它们的制备方法，其中X选自O、S、CR<6>R<7>、NOR<6>、NNR<6>R<7>组成的群；A选自—(C═O)—、—(C═O)—O—、—C(═NH)—、—(C═O)—NH—、—(C═S)—NH、—SO2-、—SO2NH—；—CH2-；B是一个群—(C═O)—NR<8>R<9>或代表具有化学式(II)的杂环残基，其中Q是NR<10>、O或S；n是选自0、1或2的整数；Y、Z和E与它们连接的两个碳共同形成一个5-6成员芳香族或杂芳族环。
• Pharmaceutically active pyrrolidine derivatives
  申请人：——

  公开号：US20030212012A1

  公开（公告）日：2003-11-13

  The present invention is related to pyrrolidine derivatives of formula (I). Said 1 compounds are preferably for use as pharmaceutically active compounds. Specifically, pyrrolidine derivatives of formula (I) are useful in the treatment and/or prevention of premature labor, premature birth and dysmenorrhea. In particular, the present invention is related to pyrrolidine derivatives displaying a substantial modulatory, notably an antagonist activity of the oxytocin receptor. More preferably, said compounds are useful in the treatment and/or prevention of disease states mediated by oxytocin, including premature labor, premature birth and dysmenorrhea. The present invention is furthermore related to novel pyrrolidine derivatives as well as to methods of their preparation, wherein X is selected from the group consisting of CR6R7, NOR6, NNR6R7; A is selected from the group consisting of —(C═O)—, —(C═O)—O—, —C(═NH)—, —(C═O)—NH—, —(C═S)—NH, —SO22—, —SO2NH—, —CH2—,B is either a group —(C═O)—NR8R9 or represents a heterocyclic residue having the formula (a) wherein Q is NR10, O or S; n is an integer selected of 0, 1 or 2; Y, Z and E form together with the 2 carbons to which they are attached a 5-6 membered aryl or heteroaryl ring.

  本发明涉及式(I)的吡咯烷衍生物。所述化合物优选用作药用活性化合物。具体而言，式(I)的吡咯烷衍生物在治疗和/或预防早产、早产和痛经方面是有用的。特别是，本发明涉及显示出氧催产素受体显著调节作用，特别是拮抗剂活性的吡咯烷衍生物。更具体地，所述化合物在治疗和/或预防由氧催产素介导的疾病状态，包括早产、早产和痛经方面是有用的。本发明还涉及新型吡咯烷衍生物以及其制备方法，其中X从CR6R7、NOR6、NNR6R7组中选择；A从—(C═O)—、—(C═O)—O—、—C(═NH)—、—(C═O)—NH—、—(C═S)—NH、—SO22—、—SO2NH—、—CH2—中选择；B是一个群—(C═O)—NR8R9或表示具有式(a)的杂环残基，其中Q是NR10、O或S；n是选择的整数0、1或2；Y、Z和E与它们连接的2个碳一起形成一个5-6成员芳基或杂芳基环。
• [EN] N-ARYLOXYPROPANOLYL-N'-PHENETHYL-UREA<br/>[FR] N-ARYLOXYPROPANOLYL-N'-PHENETHYL-UREE
  申请人：COUNCIL SCIENT IND RES

  公开号：WO2005063699A1

  公开（公告）日：2005-07-14

  The present invention provides N-aryloxypropanolyl-N’-phenethyl-urea derivatives of formula (3), method for their preparation and use thereof as potent appetite suppressants for treatment of obesity. Formula (3): wherein R is selected from the group consisting of H, 2, 3, or 4-trifluoromethyl, 2, 3, or 4-chloro, 2, 3, or 4-bromo, 4-acetyl, 4-propionyl, 4-acetamido, 2, 3 or 4 methoxy, 4 nitrile, 2, 3 or 4-methyl, and 4 formyl and X is S or O.

  本发明提供了式（3）的N-芳氧基丙酰基-N'-苯乙基脲衍生物，其制备方法以及作为治疗肥胖症的有效食欲抑制剂的用途。式（3）：其中R选自H，2，3或4-三氟甲基，2，3或4-氯，2，3或4-溴，4-乙酰基，4-丙酰基，4-乙酰胺基，2，3或4-甲氧基，4-腈基，2，3或4-甲基和4-甲酰基的群，X为S或O。
• NOVEL N-ARYLOXYPROPANOLYL-N' - PHENETHYL - UREA
  申请人：Bhandari Kalpana

  公开号：US20050215631A1

  公开（公告）日：2005-09-29

  The present invention provides N-aryloxypropanolyl-N′-phenethyl-urea derivatives of formula 3, method for their preparation and use thereof as potent appetite suppressants for treatment of obesity wherein R is selected from the group consisting of H, 2, 3 or 4-trifluoromethyl, 2, 3, or 4-chloro, 2, 3, or 4-bromo, 4-acetyl, 4-propionyl, 4-acetamido, 2, 3 or 4 methoxy, 4 nitrile, 2, 3 or 4-methyl, and 4 formyl and X is S or O.

  本发明提供了公式3的N-芳氧基丙酰基-N'-苯乙基脲衍生物，其制备方法以及作为治疗肥胖症的有效食欲抑制剂的用途，其中R从H，2，3或4-三氟甲基，2，3或4-氯，2，3或4-溴，4-乙酰基，4-丙酰基，4-乙酰胺基，2，3或4-甲氧基，4-腈基，2，3或4-甲基和4-甲酰基的群中选择，X为S或O。
• [EN] PHARMACEUTICALLY ACTIVE PYRROLIDINE DERIVATIVES AS BAX INHIBITORS<br/>[FR] DERIVES DE LA PYRROLIDINE PHARMACEUTIQUEMENT ACTIFS COMME INHIBITEURS DE BAX
  申请人：APPLIED RESEARCH SYSTEMS

  公开号：WO2001074769A1

  公开（公告）日：2001-10-11

  The present invention is related to new substituted pyrrolidine derivatives of formula (I). Said compounds are preferably for use as pharmaceutically active compounds. Specifically, pyrrolidine derivatives of formula (I) are useful in the treatment and/or prevention of neurodegenerative disorders, diseases associated with polygultamine tracts, epilepsy, ischemia, infertility, cardiovascular disorders renal hypoxia, hepatitis and AIDS. Said pyrrolidine derivatives display a modulatory and most notably a down-regulating - up to an inhibitory - activity with respect to the cellular death agonist Bax and/or the activation pathways leading to Bax and allows therefore to block the release of cytochrome (c). The present invention is furthermore related to novel pharmaceutically activity substituted pyrrolidine derivatives as well as to methods of their preparation, wherein X is selected from the group consisting of O, S, CR?6R7, NOR6, NNR6R7¿; A is selected from the group consisting of -(C=O)-, -(C=O)-O-, -C(=NH)-, -(C=O)-NH-, -(C=S)-NH, -SO¿2?-, -SO2NH-; -CH2-; B is either a group -(C=O)-NR?8R9¿ or represents a heterocyclic residue having the formula (II) wherein Q is NR10, O or S; n is an integer selected of 0, 1 or 2; Y, Z and E form together with the 2 carbons to which they are attached a 5-6 membered aryl or heteroaryl ring.

  本发明涉及公式（I）的新取代吡咯烷衍生物。所述化合物优选用作药物活性化合物。具体而言，公式（I）的吡咯烷衍生物在神经退行性疾病、与多谷氨酸重复序列相关的疾病、癫痫、缺血、不孕症、心血管疾病、肾脏缺氧、肝炎和艾滋病的治疗和/或预防中有用。所述吡咯烷衍生物显示出调节性，尤其是对于细胞死亡促进剂Bax和/或导致Bax的激活途径具有下调至抑制性的活性，并因此允许阻止细胞色素（c）的释放。本发明还涉及新型药物活性取代吡咯烷衍生物以及其制备方法，其中X选自O，S，CR?6R7，NOR6，NNR6R7¿的群；A选自-(C=O)-，-(C=O)-O-，-C（=NH）-，-(C=O)-NH-，-(C=S)-NH，-SO¿2?，-SO2NH-；-CH2-；B是一个-(C=O)-NR?8R9¿基团或代表具有公式（II）的杂环残基，其中Q是NR10，O或S；n是选择的0、1或2的整数；Y、Z和E与它们所连接的2个碳一起形成一个5-6成员芳基或杂芳基环。