N-叔丁氧羰基-D-烯丙基甘氨酸二环己胺盐 | 221352-64-3

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 甘氨酸类衍生物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: N-叔丁氧羰基-D-烯丙基甘氨酸二环己胺盐
• 中文别名: Boc-D-烯丙基甘氨酸二环己基铵盐
• 英文名称: dicyclohexylammonium (R)-2-((tert-butoxycarbonyl)amino)pent-4-enoate
• 英文别名: tert-butyloxycarbonyl-D-allyl-Gly-OH*dicyclohexylamine；Boc-D-allygly-OH*NHCy₂；Boc-D-allyl-Gly-OH*DCHA；Boc-D-allylglycine*DCHA；dicyclohexylazanium;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
• CAS: 221352-64-3
• 化学式: C₁₀H₁₇NO₄*C₁₂H₂₃N
• 分子量: 396.571
• InChiKey: VMCGMPITVQIMGK-HMZWWLAASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.78
• 重原子数：
  28
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  87.7
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• WGK Germany：
  3
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Boc-D-allylglycine DCHA
Synonyms: (2R)-N-Boc-2-aminopent-4-enoic acid, dicyclohexylammonium salt

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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-D-allylglycine DCHA
CAS number: 221352-64-3

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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: C12H23N.C10H17NO4
Molecular weight: 396.6

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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-D-烯丙基甘氨酸二环己胺盐 在 盐酸 作用下， 以 水 、 乙酸乙酯 为溶剂， 生成 Boc-D-烯丙基甘氨酸
  参考文献：
  名称：

  NCN-Pin-Pd-复杂的降冰片碱的合成与自组装

  摘要：

  NCN夹Pd络合物结合的正缬氨酸Boc- D / L- [PdCl（dpb）] Nva-OMe（1）的合成量为多克。的分子结构和绝对构型1中明确地通过单晶X射线结构分析确定。1在酸性/碱性条件下的稳健性基于相关的合成转化提供了广泛的N- / C-端可转换性。各种官能团的安装到N- / Ç -末端的1通过被容易地进行Ñ -Boc-或Ç-甲基酯脱保护，然后与羧酸R 1 COOH或胺R 2 NH 2缩合，得到相应的N- / C-官能化的正缬氨酸R 1 - D / L- [PdCl（dpb）] Nva-R 2 2 – 9。二肽轴承2个的Pd单元10被成功地通过的缩合合成Ç -free 1与Ñ -free 1。在合成转化过程中保留了光学纯度和Pd单元，充分证明了这些与Pd结合的正缬氨酸的稳健性。亲脂性Pd结合的正缬氨酸L ‐ 2，Boc‐ L‐ [PdCl（dpb）] Nva‐NH‐ n ‐ C 11

  DOI：

  10.1002/chem.201301513

文献信息

• SONIC HEDGEHOG MODULATORS
  申请人：Buhrlage Sara

  公开号：US20140094462A1

  公开（公告）日：2014-04-03

  Sonic Hedgehog modulators and methods of use thereof are provided for.

  索尼克刺猬调节剂及其使用方法已提供。
• (Acyloxy)Alkoxy Moiety as Amino Acids Protecting Group for the Synthesis of (R,R)-2,7 Diaminosuberic Acid via RCM
  作者：Adriano Mollica、Federica Feliciani、Azzurra Stefanucci、Evgeny A. Fadeev、Francesco Pinnen

  DOI：10.2174/092986612803521666

  日期：2012.10.1

  A new synthetic pathway is described to prepare asymmetrically protected 2,7-diaminosuberic acid. This strategy exploits (acyloxy)alkoxy promoiety as protecting group and RCM reaction using second generation Grubbs catalyst and provides the trans isomer of (2R,7R)-7-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-(tert-butoxycarbonylamino)-8- methoxy-8-oxooct-4-enoic acid, which was in turn reduced to obtain (2R,7R)-7-(((9H-fluoren-9-yl)methoxy)carbonylamino)- 2-(tert-butoxycarbonylamino)-8-methoxy-8-oxooctanoic acid.

  描述了制备不对称保护的 2,7-二氨基辛二酸的新合成途径。这个策略 利用(酰氧基)烷氧基作为保护基并使用第二代Grubbs催化剂进行RCM反应 并提供(2R,7R)-7-(((9H-芴-9-基)甲氧基)羰基氨基)-2-(叔丁氧基羰基氨基)-8-的反式异构体 甲氧基-8-氧代辛-4-烯酸，依次还原得到(2R,7R)-7-(((9H-芴-9-基)甲氧基)羰基氨基)- 2-(叔丁氧基羰基氨基)-8-甲氧基-8-氧代辛酸。