(4S,5S)-(-)-4-甲氧甲基-2-甲基-5-苯基-2-恶唑啉 | 52075-14-6

• 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: (4S,5S)-(-)-4-甲氧甲基-2-甲基-5-苯基-2-恶唑啉
• 中文别名: (4S,5S)-(-)-4-甲氧基甲基-2-甲基-5-苯基-2-唑啉
• 英文名称: (4S,5S)-(-)-4,5-dihydro-4-methoxymethyl-2-methyl-5-phenyloxazole
• 英文别名: (-)-(4S,5S)-2-Methyl-4-(methoxymethyl)-5-phenyl-2-oxazoline；(4S,5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline；(4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
• CAS: 52075-14-6
• 化学式: C₁₂H₁₅NO₂
• 分子量: 205.257
• InChiKey: AKFIXTAIQHJWAU-RYUDHWBXSA-N

物化性质

• 沸点：
  79-82 °C0.05 mm Hg(lit.)
• 密度：
  1.07 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，且未有已知危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  30.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2934999090
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉、干燥处。确保工作环境有良好的通风或排气设施。

SDS

Name:	(4S 5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline Material Safety Data Sheet
Synonym:	None
CAS:	52075-14-6

Section 1 - Chemical Product MSDS Name:(4S 5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
52075-14-6	(4S,5S)-(-)-4-Methoxymethyl-2-methyl-5	100	257-641-6

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 52075-14-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Liquid
Color: colorless
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 79-82 deg C @ .05 mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H15NO2
Molecular Weight: 205.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 52075-14-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4S,5S)-(-)-4-Methoxymethyl-2-methyl-5- phenyl-2-oxazoline - 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# 52075-14-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 52075-14-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52075-14-6 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

反应信息

• 作为反应物：
  描述：

  (4S,5S)-(-)-4-甲氧甲基-2-甲基-5-苯基-2-恶唑啉 在 三乙胺 作用下， 反应 1.0h， 生成 (4S,5S)-3-(9-Bora-bicyclo[3.3.1]non-9-yl)-2-[1-chloro-meth-(Z)-ylidene]-4-methoxymethyl-5-phenyl-oxazolidine
  参考文献：
  名称：

  从手性2-氯甲基恶唑啉的氮杂酸酯类高度立体选择性合成旋光性恶唑啉基恶唑烷

  摘要：

  发现旋光性氯甲基恶唑啉1分别在0°C和-100°C生成的硼和氮杂钛酸2和4与脂族酮以非对映选择性的方式偶合，最终形成旋光性恶唑啉基肟3。较少的立体选择性是与芳族酮的反应。

  DOI：

  10.1016/s0040-4039(00)00809-1
• 作为产物：
  描述：

  (1S,2S)-(+)-2-氨基-1-苯基-1,3-丙二醇 以 N,N-二甲基甲酰胺 为溶剂， 反应 9.5h， 生成 (4S,5S)-(-)-4-甲氧甲基-2-甲基-5-苯基-2-恶唑啉
  参考文献：
  名称：

  Asymmetric synthesis of R and S .alpha.-alkylalkanoic acids from metalation and alkylation of chiral 2-oxazolines

  摘要：

  DOI：

  10.1021/ja00418a041

文献信息

• The Synthesis of the High-Potency Sweetener, NC-00637. Part 1:  The Synthesis of (<i>S</i>)-2-Methylhexanoic Acid
  作者：David J. Ager、Scott Babler、Diane E. Froen、Scott A. Laneman、David P. Pantaleone、Indra Prakash、Ben Zhi

  DOI：10.1021/op025616i

  日期：2003.5.1

  The synthesis of the high potency sweetener candidate NC-00637 (1) required large quantities of (S)-2-methylhexanoic acid (2). This acid was first prepared in small quantities by the use of chiral auxiliaries. For large quantities, resolution by classical means and an enzymatic method were investigated. Asymmetric hydrogenation provided a workable solution.

  高效甜味剂候选 NC-00637 (1) 的合成需要大量 (S)-2-甲基己酸 (2)。这种酸首先是通过使用手性助剂少量制备的。对于大批量，研究了通过经典方法和酶法进行的拆分。不对称氢化提供了一种可行的解决方案。
• Synthesis and reactivity of β-amino-α,β-unsaturated oxa- and thiazolines
  作者：Santos Fustero、MaDolores Díaz、José Barluenga、Enrique Aguilar

  DOI：10.1016/0040-4039(92)80029-j

  日期：1992.6

  A simple and efficient route to masked β-amino-α,β-unsaturated acids 3 by reaction of metalated oxa- and thiazolines with nitriles has been developed. The reactivity of 3 has also been explored.

  已开发出一种简单有效的方法，可通过金属化的草酸和噻唑啉与腈反应制得被掩盖的β-氨基-α，β-不饱和酸3。还已经研究了3的反应性。
• Bestimmung des Aggregationsgrads lithiumorganischer Verbindungen durch Kryoskopie in Tetrahydrofuran
  作者：Walter Bauer、Dieter Seebach

  DOI：10.1002/hlca.19840670736

  日期：1984.11.7

  Degree of Aggregation of Organolithium Compounds by Means of Cryoscopy in Tetrahydrofuran

  四氢呋喃中有机硅化合物的冰晶凝集度
• An Efficient and Simple Entry to <i>N</i>-Substituted β-Enamino Acid Derivatives from 2-Alkyl-2-oxazolines and 2-Alkyl-2-thiazolines
  作者：Santos Fustero、Antonio Navarro、Dolores Díaz、Marta G. de la Torre、Amparo Asensio、Francisco Sanz、M. Liu González

  DOI：10.1021/jo961037y

  日期：1996.1.1

  provide the correct geometry of these derivatives. Structural considerations among the possible isomers of compounds 1 are discussed. From these studies it was concluded that the theoretical calculations agree with the experimental results. In addition, a very simple one-pot procedure for the preparation of masked N-substituted alpha-alkylated beta-enamino acid derivatives 2 from 6, 7, and different alkyl

  描述了2-烷基-氧杂（噻）唑啉6的氮杂酸酯与作为亲电子试剂的亚氨基酰氯7以70-90％的产率提供掩蔽的N-取代的β-烯氨基酸衍生物1-2的反应。讨论了替代路线。化合物1-2通常以亚氨基或烯氨基的一种互变异构形式出现，这取决于亚氨酰氯的性质。通过NMR研究确定所获得的化合物1-2的烯氨基部分（Z）的构型和构象（s-顺式），并通过核Overhauser效应差异实验明确设定。还报道了化合物1e的X射线结构，显示出强大的分子内NH.N氢键。为了支持和提供这些导数的正确几何形状，已经在几个代表性示例（1e，1p和1l）上进行了从头算（HF / 3-21G和HF / 3-21 + G）的计算。讨论了化合物1可能的异构体之间的结构考虑。从这些研究可以得出结论，理论计算与实验结果吻合。另外，描述了一种非常简单的一锅法，用于由6、7和不同的烷基卤化物（R（3）Y）制备掩蔽的N-取代的α-烷基化的β-烯基氨基酸衍生物2。
• Methods and systems for selective fluorination of organic molecules
  申请人：Fasan Rudi

  公开号：US20090061471A1

  公开（公告）日：2009-03-05

  A method and system for selectively fluorinating organic molecules on a target site wherein the target site is activated and then fluorinated are shown together with a method and system for identifying a molecule having a biological activity.

  一种用于有选择性地在目标位点上对有机分子进行氟化的方法和系统被展示，其中目标位点被激活，然后进行氟化，同时还展示了一种用于鉴定具有生物活性的分子的方法和系统。

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