N-叔丁氧羰基-(3-氨基甲基苯基)乙酸 | 71420-95-6

• 物质功能分类: 生物化工 - 生化试剂 - 氨基酸
• 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: N-叔丁氧羰基-(3-氨基甲基苯基)乙酸
• 中文别名: 3-[(Boc-氨基)甲基]苯乙酸；Boc-(3-氨基甲基苯基)乙酸
• 英文名称: 2-(3-(((tertbutoxycarbonyl)amino)methyl)phenyl)acetic acid
• 英文别名: 2-[3-[(tert-butoxycarbonylamino)methyl]phenyl]acetic acid；Boc-3-aminomethyl-phenylacetic acid；3-(tertiarybutyloxycarbonylaminomethyl)phenyl acetic acid；[3-(tert-butoxycarbonylamino-methyl)-phenyl]-acetic acid；3-(N-t-butoxycarbonylaminomethyl)phenylacetic acid；2-(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)acetic acid；2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetic acid
• CAS: 71420-95-6
• 化学式: C₁₄H₁₉NO₄
• 分子量: 265.309
• InChiKey: KMXLLJZRUTZTMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Boc-3-aminomethyl-phenylacetic acid
Synonyms:

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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: Boc-3-aminomethyl-phenylacetic acid
CAS number: 71420-95-6

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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: C14H19NO4
Molecular weight: 265.3

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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.

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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：

  N-叔丁氧羰基-(3-氨基甲基苯基)乙酸 在 盐酸 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 、 乙腈 为溶剂， 生成 2-[3-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
  参考文献：
  名称：

  Arylacetamide κ opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity

  摘要：

  Some K opioid receptor agonists of the arylacetamide class, for example, ICI 199441 (1), were found to strongly inhibit the activity of cytochrome P450 2D6 (CYP2D6) (1: CYP2D6 IC50 = 26 nM). Certain analogs bearing a substituted sulfonylamino group, for example, 13, were discovered to have significantly reduced CYP2D6 inhibitory activity (13: CYP2D6 IC50 > 10 mu M) while displaying high affinity toward the cloned human K opioid receptor, good kappa/delta and kappa/mu selectivity, and potent in vitro and in vivo agonist activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.020
• 作为产物：
  描述：

  (3-氰基苯基)乙酸甲酯 在 palladium on activated charcoal 盐酸 、 lithium hydroxide 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 25.0 ℃ 、482.63 kPa 条件下， 生成 N-叔丁氧羰基-(3-氨基甲基苯基)乙酸
  参考文献：
  名称：

  Arylacetamide κ opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity

  摘要：

  Some K opioid receptor agonists of the arylacetamide class, for example, ICI 199441 (1), were found to strongly inhibit the activity of cytochrome P450 2D6 (CYP2D6) (1: CYP2D6 IC50 = 26 nM). Certain analogs bearing a substituted sulfonylamino group, for example, 13, were discovered to have significantly reduced CYP2D6 inhibitory activity (13: CYP2D6 IC50 > 10 mu M) while displaying high affinity toward the cloned human K opioid receptor, good kappa/delta and kappa/mu selectivity, and potent in vitro and in vivo agonist activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.020

文献信息

• [EN] HETEROCYCLIC INHIBITORS OF GLUTAMINASE<br/>[FR] INHIBITEURS HÉTÉROCYCLIQUES DE GLUTAMINASE
  申请人：CALITHERA BIOSCIENCES INC

  公开号：WO2013078123A1

  公开（公告）日：2013-05-30

  The invention relates to the heterocyclic compounds of Formula (I) as defined further herein, and pharmaceutical preparations thereof. The invention further relates to methods of treating cancer, immunological or neurological diseases using the heterocyclic compounds of the invention.

  本发明涉及式(I)定义的杂环化合物及其药物制剂。本发明进一步涉及使用本发明的杂环化合物治疗癌症、免疫性或神经疾病的方法。
• [EN] TRIAZA-SPIRODECANONES AS DDR1 INHIBITORS<br/>[FR] TRIAZA-SPIRODÉCANONES UTILISÉES EN TANT QU'INHIBITEURS DE DDR1
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017005583A1

  公开（公告）日：2017-01-12

  The present invention relates to compounds of formula (I) or pharmaceutically acceptable salts thereof, wherein L and R1 to R5 are as described herein, as well as processes for their manufacture, pharmaceutical compositions comprising them, and their use as medicaments.

  本发明涉及式(I)的化合物或其药用盐，其中L和R1至R5如本文所述，以及它们的制备方法、包含它们的药物组合物，以及它们作为药物的用途。
• COMPOUNDS AND THEIR METHODS OF USE
  申请人：Lemieux Rene M.

  公开号：US20140142081A1

  公开（公告）日：2014-05-22

  Compounds and compositions comprising compounds that inhibit glutaminase are described herein. Also described herein are methods of using the compounds that inhibit glutaminase in the treatment of cancer.

  本文描述了含有抑制谷氨酸酶的化合物和组合物。本文还描述了利用这些抑制谷氨酸酶的化合物治疗癌症的方法。
• Tetrahydroquinoline derivatives useful for neurodegenerative disorders
  申请人：Merck Sharp & Dohme, Ltd.

  公开号：US05231102A1

  公开（公告）日：1993-07-27

  A class of 1,2,3,4-tetrahydroquinolines possessing at least one substituent, or a spirocyclic moiety, at the 4-position, and an acidic group or a group convertible thereto in vivo at the 2-position, are specific antagonists of N-methyl-D-aspartate (NMDA) receptors and are therefore useful in the treatment and/or prevention of neurodegenerative disorders.

  一类1,2,3,4-四氢喹啉化合物，其在4位至少具有一个取代基或螺环结构基团，在2位具有一个酸性基团或可在体内转化为该基团，是N-甲基-D-天冬氨酸（NMDA）受体的特异性拮抗剂，因此在治疗和/或预防神经退行性疾病方面具有用途。
• 7-Acyl-3-(sulfonic acid and sulfamoyl substituted tetrazolyl thiomethyl)
  申请人：SmithKline Corporation

  公开号：US04159373A1

  公开（公告）日：1979-06-26

  The compounds of this invention are cephalosporins having a 3- or 4-aminomethylphenylacetamido substituent at the 7-position and a sulfonic acid substituted tetrazolyl thiomethyl group at the 3-position of the cephem nucleus. The compounds have antibacterial activity.

  本发明的化合物是头孢菌素，其在7位具有3-或4-氨甲基苯乙酰胺基取代基，并且在头孢菌素核的3位具有磺酸取代的四唑硫甲基基团。这些化合物具有抗菌活性。