6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯 | 125995-13-3

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯
• 中文别名: (4R,6R)-6-氨乙基-2,2-二甲基n-1,3-二氧己环-4-乙酸叔丁酯；(4R,6R)-6-(氨乙基)-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯；(4R-Cis)-6-氨乙基-2,2-二甲基-1,3-二氧戊环-己酸叔丁酯；侧链ATS-9；6-氨乙基-2,2-二甲基-1,3-二氧戊环-乙酸叔丁酯；(4R-cis)6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯；阿托伐他汀钙中间体ATS-9；阿托伐他汀钙中间体A9；6-氨乙基-2,2-二甲基-1,3-二氧戊环-4-乙酸叔丁酯；(4R,6R)-2,2-二甲基-6-(2-氨乙基)-1,3-二氧六环-4-乙酸叔丁酯；阿伐他汀钙ATS-9；2-[(4R,6R)-6-(2-氨乙基)-2,2-二甲基-1,3-二恶烷-4-基]乙酸叔丁酯；6-氨乙基-2,2-二甲基-1,3-二氯六环-4-乙酸叔丁酯；阿托伐他汀钙中间体 ATS-9；(4R-cis)-6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯；ATS-9
• 英文名称: tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 英文别名: tert-butyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate；tert-butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate；(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate；tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• CAS: 125995-13-3
• 化学式: C₁₄H₂₇NO₄
• mdl: MFCD07369252
• 分子量: 273.373
• InChiKey: HWSHVKNLMBMKSR-GHMZBOCLSA-N

物化性质

• 沸点：
  339.8±17.0 °C(Predicted)
• 密度：
  0.992±0.06 g/cm3(Predicted)
• 溶解度：
  溶于氯仿
• 最大波长(λmax)：
  204nm(EtOH)(lit.)
• 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)：
  1.1
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.928
• 拓扑面积：
  70.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2932999099
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应将产品存放在阴凉干燥的环境中。

SDS

Name:	(4R 6R)-t-Butyl-6-(2-aminoethyl)-2 2-dimethyl-1 3-dioxane-4-acetate Material Safety Data Sheet
Synonym:	None
CAS:	125995-13-3

Section 1 - Chemical Product MSDS Name:(4R 6R)-t-Butyl-6-(2-aminoethyl)-2 2-dimethyl-1 3-dioxane-4-acetate Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
125995-13-3	(4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-d	95	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 125995-13-3: 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: Viscous liquid
Color: clear yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C13H25NO4
Molecular Weight: 259.35

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acid chlorides, carbon dioxide, acid anhydrides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 125995-13-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 125995-13-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 125995-13-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 125995-13-3 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

制备方法与用途

用途
用于阿伐他汀及其钙盐的中间体

反应信息

• 作为反应物：
  描述：

  6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯 在 盐酸 、 三甲基乙酸 作用下， 以 四氢呋喃 、 环己烷 、 水 、 异丙醇 、 甲苯 为溶剂， 反应 1.0h， 生成 lipitor
  参考文献：
  名称：

  阿托伐他汀钙的高效对映选择性全合成

  摘要：

  介绍了[(4 R ,6 R )-6-(2-氨基乙基)-2,2-二甲基-1,3-二氧杂环己烷-4-基] 乙酸叔丁酯的简洁高效的不对称合成。阿托伐他汀的这种关键手性链前体是从市售的廉价起始材料合成的，并被转化为阿托伐他汀钙。该合成具有扩大规模的潜力，可用于工业规模生产阿托伐他汀钙。

  DOI：

  10.1055/a-1970-8386
• 作为产物：
  描述：

  methyl (3R)-3-hydroxyhex-5-enoate 在 sodium tetrahydroborate 、 正丁基锂 、 sodium azide 、 palladium on activated charcoal 、 二乙基甲氧基硼烷 、 氢气 、 sodium 、 对甲苯磺酸 、 臭氧 、 三乙胺 、 二异丙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.17h， 生成 6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯
  参考文献：
  名称：

  一种立普妥合成中间体的制备方法

  摘要：

  本发明公开制备立普妥侧链片段ATS-9化合物的全新方法，解决以往合成采用雷尼镍等剧毒试剂。以本发明以环氧氯丙烷为起始原料，在格氏试剂作用下开环得到第一个手性羟基，随后进行氰基取代，取代后的氰基水解成酯,同系化反应延伸碳链，在二乙基甲氧基硼烷与硼氢化钠还原得第二个手性羟基，随后将双羟基进行保护，最后在Staudinger反应下得到ATS-9。

  公开号：

  CN105503815A

文献信息

• [EN] TARGETING COMPOUNDS<br/>[FR] COMPOSÉS DE CIBLAGE
  申请人：ZAFGEN INC

  公开号：WO2019118612A1

  公开（公告）日：2019-06-20

  The disclosure provides, at least in part, liver, intestine and/or kidney-targeting compounds and their use in treating liver, intestine and/or kidney disorders, such as non-alcoholic steatohepatitis, alcoholic steatohepatitis, hepatocellular carcinoma, liver cirrhosis, and hepatitis B; and/or chronic kidney disease, glomerular disease such as IGA nephropathy, lupus nephritis, or polycystic kidney disease. The compounds are contemplated to have activity against methionyl aminopeptidase 2.

  该披露提供了至少部分针对肝脏、肠道和/或肾脏的化合物，以及它们在治疗肝脏、肠道和/或肾脏疾病中的用途，如非酒精性脂肪肝、酒精性脂肪肝、肝细胞癌、肝硬化和乙型肝炎；和/或慢性肾脏疾病、肾小球疾病，如IgA肾病、狼疮性肾炎或多囊肾病。这些化合物被认为对甲硫氨酰氨肽酶2具有活性。
• [EN] REAGENTS AND PROCESS FOR DIRECT C-H FUNCTIONALIZATION<br/>[FR] RÉACTIFS ET PROCÉDÉ POUR LA FONCTIONNALISATION DIRECTE DE LA LIAISON C-H
  申请人：STUDIENGESELLSCHAFT KOHLE MBH

  公开号：WO2020094673A1

  公开（公告）日：2020-05-14

  Thianthrene derivative of the Formula (I): wherein R1 to R8 may be the same or different and are selected from hydrogen, Cl, F, a partially or fully fluorinated C1 to C6 alkyl group, and wherein n is 0 or 1, with the proviso that at least one of R1 to R8 is not hydrogen and process for C-H functionalization of aromatic compounds using this compound.

  Thianthrene衍生物的化学式（I）：其中R1到R8可以相同也可以不同，并且选择自氢、Cl、F、部分或完全氟化的C1到C6烷基基团，其中n为0或1，但R1到R8中至少有一个不是氢，并且使用该化合物进行芳香化合物的C-H官能团化的方法。
• [EN] MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS<br/>[FR] COMPOSÉS MACROCYCLIQUES POUR L'INHIBITION D'INHIBITEURS DE L'APOPTOSE
  申请人：ENSEMBLE THERAPEUTICS

  公开号：WO2013071035A1

  公开（公告）日：2013-05-16

  The invention relates generally to macrocyclic compounds and their therapeutic use. More particularly, the invention relates to macrocyclic compounds that modulate the activity of inhibitors of apoptosis (IAPs) and/or are useful in the treatment of medical conditions, such as cancer.

  这项发明通常涉及大环化合物及其治疗用途。更具体地，该发明涉及调节凋亡抑制蛋白（IAPs）活性的大环化合物和/或用于治疗癌症等医疗状况的化合物。
• Direct Deamination of Primary Amines via Isodiazene Intermediates
  作者：Kathleen J. Berger、Julia L. Driscoll、Mingbin Yuan、Balu D. Dherange、Osvaldo Gutierrez、Mark D. Levin

  DOI：10.1021/jacs.1c09779

  日期：2021.10.27

  here a reaction that selectively deaminates primary amines and anilines under mild conditions and with remarkable functional group tolerance including a range of pharmaceutical compounds, amino acids, amino sugars, and natural products. An anomeric amide reagent is uniquely capable of facilitating the reaction through the intermediacy of an unprecedented monosubstituted isodiazene intermediate. In addition

  我们在这里报告了一种在温和条件下选择性地脱氨基伯胺和苯胺的反应，并且具有显着的官能团耐受性，包括一系列药物化合物、氨基酸、氨基糖和天然产物。端基异构酰胺试剂能够通过前所未有的单取代异二氮烯中间体作为中介促进反应。与现有协议相比，除了显着简化脱氨之外，我们的方法还可以将亚胺和胺导向化学作为无痕方法进行战略应用。机械和计算研究支持初级异二氮的中间作用，它与以前研究的次级异二氮表现出意想不到的差异，导致逃逸笼子的自由基物种参与链，
• Microencapsulated catalyst
  申请人：Screen Thomas Eric Oliver

  公开号：US08563753B2

  公开（公告）日：2013-10-22

  The present invention relates to a catalyst system. In particular the invention relates to a catalyst in the form of metal or an alloy that is encapsulated within a polymer shell or matrix. More specifically the invention is directed towards reactive catalytic metals that may be pyrophoric or otherwise reactive in air and/or susceptible to oxidation. In particular, the invention is concerned with catalysts based on nickel.

  本发明涉及催化剂系统。具体地，本发明涉及一种以金属或合金形式封装在聚合物壳或基质内的催化剂。更具体地说，本发明针对可能在空气中具有易燃性或其他反应性并且易受氧化的反应性催化金属。具体而言，本发明涉及基于镍的催化剂。