4-氟-3-甲氧基卞胺 | 508177-67-1

• 物质功能分类: 有机原料 - 氨基化合物
• 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-氟-3-甲氧基卞胺
• 中文别名: 2-氟-5-(氨甲基)苯甲醚；4-氟-3-甲氧基苄胺
• 英文名称: (4-fluoro-3-methoxyphenyl)methanamine
• 英文别名: 4-fluoro-3-methoxybenzylamine
• CAS: 508177-67-1
• 化学式: C₈H₁₀FNO
• 分子量: 155.172
• InChiKey: CBODMDXBVNUXJY-UHFFFAOYSA-N

物化性质

• 沸点：
  242.5±25.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2922299090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338
• 危险品运输编号：
  2735
• 危险性描述：
  H314
• 储存条件：
  室温和干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Aminomethyl-2-fluoroanisole
Synonyms: (4-Fluoro-3-methoxyphenyl)methanamine

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Aminomethyl-2-fluoroanisole
CAS number: 508177-67-1

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H10FNO
Molecular weight: 155.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氟-3-甲氧基卞胺 在 copper(l) iodide 、 四(三苯基膦)钯 、 2-乙氧基-1-乙氧碳酰基-1,2-二氢喹啉 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 3-(1-{[4-(tert-butylsulfamoyl)phenyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]prop-2-ynamide
  参考文献：
  名称：

  靶向多药理学：发现一种高效的非羟肟酸酯双重基质金属蛋白酶（MMP）-10 / -13抑制剂

  摘要：

  基质金属蛋白酶（MMP）在许多疾病（例如癌症，动脉粥样硬化或关节炎）中起关键作用。随着对生物途径基础网络知识的稳定增长，最近人们对MMP抑制的兴趣得到了振兴。基于对MMP网络中MMP-10和MMP-13的相关性的新见解以及对异羟肟酸酯抑制剂的临床开发禁止，发现针对特定MMP的非异羟肟酸酯多靶点药物尤为重要。在这里，我们公开了一种非常有效和选择性的非异羟肟酸酯MMP-10 / -13抑制剂的发现。高效能（IC 50 31 nM [MMP-10]和5 nM [MMP-13]的选择性和对MMP-1，-2，-3，-7，-8，-9，-12和-14的选择性使得该化合物能够破译引起疾病的MMP网络，并通过针对性的多药理学产生新的治疗选择。

  DOI：

  10.1021/acs.jmedchem.7b01001
• 作为产物：
  描述：

  3-甲氧基-4-氟苯甲醛 在 盐酸羟胺 、 sodium acetate 、 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 、 水 、 甲醇 、 乙酸乙酯 为溶剂， 70.0 ℃ 、405.33 kPa 条件下， 反应 7.5h， 生成 4-氟-3-甲氧基卞胺
  参考文献：
  名称：

  氟取代的甲氧基苯基烷基酰胺作为有效的褪黑激素受体激动剂†

  摘要：

  制备了一系列氟取代的甲氧基苯基烷基酰胺，其氟和甲氧基相对于烷基酰胺侧链的方向不同，且烷基侧长度不同（n = 1-3）。还合成了β-二甲基和α-甲基衍生物。使用非洲爪蟾黑色素细胞的色素聚集作为生物测定，测试这些化合物作为褪黑激素激动剂和拮抗剂的作用。其中许多化合物是有效的褪黑激素激动剂，其效力取决于烷基链的长度、甲氧基和氟取代基的方向、酰胺链的长度，以及对于乙基侧链类似物而言，β-取代基的存在。

  DOI：

  10.1039/c8md00604k

文献信息

• Inhibitors of c-Jun N-terminal kinases
  申请人：Liu Gang

  公开号：US20060173050A1

  公开（公告）日：2006-08-03

  The present invention relates to compounds that are inhibitors of c-jun N-terminal kinase 1, 2, or 3 (JNK1, JNK2, or JNK3), compositions containing the compounds and the use of the compounds in the prevention or treatment of disorders regulated by the activation of JNK1, JNK2 and JNK3.

  本发明涉及作为c-jun N-末端激酶1、2或3（JNK1、JNK2或JNK3）抑制剂的化合物，包含这些化合物的组合物以及这些化合物在预防或治疗由JNK1、JNK2和JNK3激活调控的疾病中的用途。
• SUBSTITUTED 2- AMIDOQUINAZOL-4-ONES AS MATRIX METALLOPROTEINASE-13 INHIBITORS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150329556A1

  公开（公告）日：2015-11-19

  The present invention provides a novel amide derivative having a matrix metalloproteinase inhibitory activity, and useful as a pharmaceutical agent, which is a compound represented by the formula (I) wherein ring A is an optionally substituted, nitrogen containing heterocycle, ring B is an optionally substituted monocyclic homocycle or an optionally substituted monocyclic heterocycle, Z is N or NR 1 (R 1 is a hydrogen atom or an optionally substituted hydrocarbon group), is a single bond or a double bond, R 2 is a hydrogen atom or an optionally substituted hydrocarbon group, X is an optionally substituted spacer having 1 to 6 atoms, ring C is (1) an optionally substituted homocycle or (2) an optionally substituted heterocycle other than a ring represented by (II) (X′ is S, O, SO, or CH 2 ), and at least one of ring B and ring C has substituent(s), provided that N-(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]2 hydroxypropyl}5,6 dimethyl 4 oxo 1,4 dihydrothieno[2,3-d]pyrimidine-2-carboxamide is excluded, or a salt thereof.

  本发明提供了一种新型酰胺衍生物，具有基质金属蛋白酶抑制活性，并且作为药用剂是有用的，该化合物由以下式(I)表示，其中环A是一个可选择取代的含氮杂环，环B是一个可选择取代的单环同核环或可选择取代的单环杂环，Z是N或NR1（R1是氢原子或可选择取代的碳氢基团），是一个单键或双键，R2是氢原子或可选择取代的碳氢基团，X是一个具有1到6个原子的可选择取代的间隔物，环C是（1）一个可选择取代的同核环或（2）一个除了由（II）表示的环之外的可选择取代的杂环（X′是S、O、SO或CH2），并且环B和环C中至少有一个有取代基，但不包括N-(1S,2R)-1-(3,5-二氟苄基)-3-[(3-乙基苄基)氨基]2-羟基丙基}5,6-二甲基-4-氧代-1,4-二氢噻唑并[2,3-d]嘧啶-2-羧酰胺，或其盐。
• [EN] COMPOUNDS, SALTS THEREOF AND METHODS FOR TREATMENT OF DISEASES<br/>[FR] COMPOSÉS, SELS CORRESPONDANTS ET MÉTHODES POUR LE TRAITEMENT DE MALADIES
  申请人：ACADIA PHARM INC

  公开号：WO2019040107A1

  公开（公告）日：2019-02-28

  The present disclosure relates to compounds according to Formula (I), useful for treating diseases.

  本公开涉及按照式（I）的化合物，用于治疗疾病。
• Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core
  作者：Jianhua Tian、Kevin B. Teuscher、Erin R. Aho、Joseph R. Alvarado、Jonathan J. Mills、Kenneth M. Meyers、Rocco D. Gogliotti、Changho Han、Jonathan D. Macdonald、Jiqing Sai、J. Grace Shaw、John L. Sensintaffar、Bin Zhao、Tyson A. Rietz、Lance R. Thomas、William G. Payne、William J. Moore、Gordon M. Stott、Jumpei Kondo、Masahiro Inoue、Robert J. Coffey、William P. Tansey、Shaun R. Stauffer、Taekyu Lee、Stephen W. Fesik

  DOI：10.1021/acs.jmedchem.9b01608

  日期：2020.1.23

  chromatin. Here, we describe discovery of a novel WDR5 WIN site antagonists containing a dihydroisoquinolinone bicyclic core using a structure-based design. These compounds exhibit picomolar binding affinity and selective concentration-dependent antiproliferative activities in sensitive MLL-fusion cell lines. Furthermore, these WDR5 WIN site binders inhibit proliferation in MYC-driven cancer cells and

  WD 重复结构域 5 (WDR5) 是 WD40 重复蛋白家族的成员，在多个以染色质为中心的过程中发挥着关键作用。 WDR5 的过度表达与许多人类癌症的不良临床结果相关，而 WDR5 本身已成为一个有吸引力的治疗靶点。大多数药物发现工作都集中在 WDR5 的 WIN 位点上，该位点负责将 WDR5 招募到染色质上。在这里，我们描述了使用基于结构的设计发现了一种含有二氢异喹啉酮双环核心的新型 WDR5 WIN 位点拮抗剂。这些化合物在敏感的 MLL 融合细胞系中表现出皮摩尔结合亲和力和选择性浓度依赖性抗增殖活性。此外，这些 WDR5 WIN 位点结合物可抑制 MYC 驱动的癌细胞的增殖，并减少 MYC 募集至 MYC/WDR5 共结合基因处的染色质。因此，这些分子是研究 WDR5 抑制对癌症的影响的有用探针，并可作为发现抗 WDR5 疗法的潜在起点。
• [EN] CB1 MODULATOR COMPOUNDS<br/>[FR] COMPOSES MODULATEURS DE CB1
  申请人：LILLY CO ELI

  公开号：WO2005066126A1

  公开（公告）日：2005-07-21

  Novel compounds of structural formula (I) are disclosed. As modulators of the Cannabinoid-1 (CB1) receptor, these compounds are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. As such, compounds of the present invention are useful as in the treatment, prevention and suppression of psychosis, memory deficits, cognitive disorders, migraine, neuropathy, neuro-inflammatory disorders (e.g., multiple sclerosis, Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis), cerebral vascular accidents, head trauma, anxiety disorders, stress, epilepsy, Parkinson's disease, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, particularly to opiates, alcohol, and nicotine. The compounds are also useful for the treatment of obesity or eating disorders associated with excessive food intake and complications associated therewith.

  结构式（I）的新化合物已被披露。作为大麻素-1（CB1）受体的调节剂，这些化合物在治疗、预防和抑制由CB1受体介导的疾病方面是有用的。因此，本发明的化合物在治疗、预防和抑制精神病、记忆缺陷、认知障碍、偏头痛、神经病、神经炎性疾病（例如多发性硬化症、吉兰-巴雷综合征和病毒性脑炎的炎症后遗症）、脑血管意外、头部创伤、焦虑症、压力、癫痫、帕金森病和精神分裂症方面是有用的。这些化合物还可用于治疗物质滥用障碍，特别是对阿片类药物、酒精和尼古丁的治疗。这些化合物还可用于治疗与过度食物摄入及相关并发症相关的肥胖症或进食障碍。