2-叔丁氧羰酰胺-1,2,3,4-四氢萘-2-羧酸 | 98569-12-1

• 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 - 萘
• 中文名称: 2-叔丁氧羰酰胺-1,2,3,4-四氢萘-2-羧酸
• 中文别名: 2-(BOC-氨基)-1,2,3,4-四氢萘-2-甲酸
• 英文名称: 2-(tert-butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• 英文别名: rac-2-N-Boc-amino-tetrahydro-2-naphthyl carboxylic acid；2-tert-butoxycarbonylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid；2-(Boc-amino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid；2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• CAS: 98569-12-1
• 化学式: C₁₆H₂₁NO₄
• 分子量: 291.347
• InChiKey: DSDQZWPRZHNCIX-UHFFFAOYSA-N

物化性质

• 熔点：
  185-187 °C
• 沸点：
  433.35°C (rough estimate)
• 密度：
  1.1049 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 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
• 安全说明：
  S24/25
• 海关编码：
  2924299090
• 危险品标志：
  Xi
• 危险性防范说明：
  P280,P302+P352,P305+P351+P338,P261
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(tert-Butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic 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: 2-(tert-Butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CAS number: 98569-12-1

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C16H21NO4
Molecular weight: 291.3

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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：

  2-叔丁氧羰酰胺-1,2,3,4-四氢萘-2-羧酸 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (4-diethylaminophenyl)amide
  参考文献：
  名称：

  Discovery of Tetralin Carboxamide Growth Hormone Secretagogue Receptor Antagonists via Scaffold Manipulation

  摘要：

  A case study of rational design of an efficient, specific, and proprietary molecular scaffold based on the structure-activity relationship (SAR) information on a screening hit is described. Potent, selective, and orally bioavailable tetralin carboxamide growth hormone secretagogue receptor (GHS-R) antagonists were discovered. Union of rational design and high throughput synthesis provided a quick access to high quality chemical leads.

  DOI：

  10.1021/jm0491750
• 作为产物：
  描述：

  methyl (R)-8-[(S)-3-[[(S)-2-[(S)-2-amino-propionylamino]-propionyl]-ethyl-amino]-2-methyl-propoxy]-2-tert.butoxycarbonylamino-1,2,3,4-tetrahydronaphthalene-2-carboxylate 、 氢氧化锂 以 Methanol tetrahydrofuran water 为溶剂， 以-2-tert.butoxycarbonylamino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid were obtained as a white powder的产率得到2-叔丁氧羰酰胺-1,2,3,4-四氢萘-2-羧酸
  参考文献：
  名称：

  Tetrahydronaphthalene compounds

  摘要：

  本发明涉及公式为##STR1##的四氢萘化合物，其中R.sup.1是氢、溴、氰、甲酰、羟基、低碳基、低烯基、低炔基、低烷氧基、芳基氧基、低芳基氧基或芳基；R.sup.2是氨基酸残基或2至20个氨基酸残基的链，其中氨基酸残基的侧链反应性基团是保护或未保护的，且N-末端氨基酸的氨基是自由或保护的氨基；A.sup.1、A.sup.2、A.sup.3和A.sup.4分别是.alpha.-氨基酸残基，其中当.alpha.-氨基酸残基的.alpha.-C原子不对称时，A.sup.1和A.sup.2为L构型，A.sup.3和A.sup.4为D构型；X是氧或硫；Y是公式##STR2##的残基，n为0或1；R.sup.3是氢或低碳基；R.sup.4是氢或低碳基；Z和两个碳原子共同构成苯、呋喃、噻吩、吡啶或嘧啶的芳环，所述芳环被取代或未取代；以及它们的盐和中间体。这些化合物可用作蛋白质暴露螺旋域的类似物，以阐明它们在与其他蛋白质或DNA或RNA通过.alpha.-螺旋构象相互作用方面的作用。因此，它们是确定生物活性肽序列的有价值的辅助工具，因此被称为“研究工具”。它们也有潜在的药用价值。

  公开号：

  US05837807A1

文献信息

• Conformationally restricted deltorphin analogs
  作者：Peter W. Schiller、Grazyna Weltrowska、Thi M. D. Nguyen、Brian C. Wilkes、Nga N. Chung、Carole Lemieux

  DOI：10.1021/jm00099a025

  日期：1992.10

  of Phe3 in [D-Ala2]deltorphin I with 2-aminoindan-2-carboxylic acid (Aic) or L- or D-2-aminotetralin-2-carboxylic acid (Atc) resulted in agonist compounds which retained the high delta receptor selectivity of the parent peptide. Substitution of a tetrahydroisoquinoline-3-carboxylic acid (Tic) residue in the 2-position of [D-Ala2]deltorphin I and of [Phe4,Nle6]deltorphin produced a partial delta agonist

  通过在肽序列的2或3位上掺入环状苯丙氨酸类似物或通过各种侧链至侧链环化来合成构象受限的deltorphin类似物。在mu，delta和kappa受体选择性结合测定以及豚鼠回肠（GPI）和小鼠输精管（MVD）生物测定中测试了化合物。用2-氨基茚满-2-羧酸（Aic）或L-或D-2-氨基四氢-2-羧酸（Atc）取代[D-Ala2] deltorphin I中的Phe3产生保留高δ受体的激动剂化合物母体肽的选择性。在[D-Ala2] deltorphin I和[Phe4，Nle6] deltorphin的2-位上取代四氢异喹啉-3-羧酸（Tic）残基产生部分δ激动剂，H-Tyr-Tic-Phe-Asp- Val-Val-Gly-NH2，和纯δ拮抗剂，分别为H-Tyr-Tic-Phe-Phe-Leu-Nle-Asp-NH2。后者的拮抗剂表现出高的δ选择性（Ki mu / Kiδ＝ 502），并且在
• DIHYDROPTERIDINONES II
  申请人：EICKMEIER Christian

  公开号：US20130225593A1

  公开（公告）日：2013-08-29

  The present invention relates to spiroheterocycl-dihydropyrimidines, their use as modulators of γ-secretase and to pharmaceutical compositions containing said compounds. In particular, the present invention relates to compounds which interfere with γ-secretase and/or its substrate and therefore modulate the formation of Aβ peptides.

  本发明涉及螺环杂环二氢嘧啶类化合物，其用作γ-分泌酶的调节剂，以及含有该类化合物的药物组合物。具体来说，本发明涉及干扰γ-分泌酶和/或其底物的化合物，因此调节Aβ肽的形成。
• [EN] DIHYDROPTERIDINONES II<br/>[FR] DIHYDROPTÉRIDINONES II
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014127816A1

  公开（公告）日：2014-08-28

  The present invention relates to spiroheterocycl-dihydropyhmidines, their use as modulators of γ-secretase and to pharmaceutical compositions containing said compounds. In particular, the present invention relates to compounds which interfere with γ-secretase and/or its substrate and therefore modulate the formation of Αβ peptides.

  本发明涉及螺环杂环二氢吡咪啉，其用作γ-分泌酶调节剂以及含有该化合物的药物组合物。具体而言，本发明涉及干扰γ-分泌酶和/或其底物的化合物，从而调节Αβ肽的形成。
• Tetraline derivatives as ghrelin receptor modulators
  申请人：Liu Bo

  公开号：US20050014794A1

  公开（公告）日：2005-01-20

  The present invention is related to compounds of formula (I), or a therapeutically suitable salt or prodrug thereof, the preparation of the compounds, compositions containing the compounds and the use of the compounds in the prevention or treatment of disorders regulated by ghrelin including anorexia, cancer cachexia, eating disorders, age-related decline in body composition, weight gain, obesity, and diabetes mellitus.

  本发明涉及式(I)的化合物，或其在治疗上适宜的盐或前药，该化合物的制备，含有该化合物的组合物以及该化合物在预防或治疗由胃泌素调节的疾病中的应用，包括厌食症、癌症恶病质、进食障碍、与年龄相关的身体组成下降、体重增加、肥胖和糖尿病。
• Glycogen Phosphorylase Inhibitor Compounds and Pharmaceutical Compositions Thereof
  申请人：Evans Karen

  公开号：US20070249670A1

  公开（公告）日：2007-10-25

  The invention relates to glycogen phosphorylase inhibitor compounds, pharmaceutical compositions of these compounds, methods of treatment using the pharmaceutical compositions to treat diabetes, conditions associated with diabetes, and/or tissue ischemia, including myocardial ischemia, and processes for making the compounds.

  本发明涉及糖原磷酸化酶抑制剂化合物、这些化合物的药物组合物、使用这些药物组合物治疗糖尿病、与糖尿病相关的疾病和/或组织缺血，包括心肌缺血的方法，以及制备这些化合物的过程。