DL-N-苯甲酰-2-异丁基丝氨酸 | 52421-47-3

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 丝氨酸类衍生物
• 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: DL-N-苯甲酰-2-异丁基丝氨酸
• 英文名称: 2-(Hydroxymethyl)-4-methyl-2-(phenylcarbonylamino)pentanoic acid
• 英文别名: 2-benzamido-2-(hydroxymethyl)-4-methylpentanoic acid
• CAS: 52421-47-3
• 化学式: C₁₄H₁₉NO₄
• 分子量: 265.309
• InChiKey: FKUCELLBHQAFFX-UHFFFAOYSA-N

物化性质

• 熔点：
  152-153 °C
• 沸点：
  408.52°C (rough estimate)
• 密度：
  1.1356 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：
  86.6
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36
• 海关编码：
  2924299090

SDS

Name:	DL-N-Benzoyl-2-Isobutylserine Material Safety Data Sheet
Synonym:	DL-2-Benzoylamino-2-Hydroxymethyl-4-Methylpentanoic Acid
CAS:	52421-47-3

Section 1 - Chemical Product MSDS Name:DL-N-Benzoyl-2-Isobutylserine Material Safety Data Sheet
Synonym:DL-2-Benzoylamino-2-Hydroxymethyl-4-Methylpentanoic Acid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
52421-47-3	DL-N-Benzoyl-2-Isobutylserine	ca. 100	unlisted

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.
Skin:
May cause skin irritation.
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. Wash mouth out with 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
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. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. 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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 52421-47-3: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 152 - 153 deg C
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: C14H19NO4
Molecular Weight: 265.31

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable. Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 52421-47-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
DL-N-Benzoyl-2-Isobutylserine - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 52421-47-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 52421-47-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52421-47-3 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

反应信息

• 作为反应物：
  描述：

  DL-N-苯甲酰-2-异丁基丝氨酸 在 N-甲基吗啉 作用下， 以 二氯甲烷 、 间二甲苯 为溶剂， 反应 24.0h， 生成 4-isobutyl-2-phenyl-1,3-oxazoline-4-carboxylic acid
  参考文献：
  名称：

  A New General and Facile Method for the Synthesis of 4-Alkyl-1,3-oxazoline-4-carboxylic Acids from N-Acyl-2-alkylserines

  摘要：

  一种 4-烷基-1,3-恶唑啉-4-羧酸的新合成方法是对由 N-酰基-2-烷基丝氨酸或具有 C 端 2-烷基丝氨酸残基的 N-保护肽制备的 4-烷基-4-羟甲基-1,3-恶唑啉-5-酮进行热重排。该重排反应速度快，可从外消旋和对映体纯的 N-酰基-2-烷基丝氨酸以及相应的肽中得到 HPLC 纯度为 68-96% 的标题化合物。

  DOI：

  10.1055/s-2007-983708
• 作为产物：
  描述：

  DL-5-苯甲酰氨基-5-异丁基-4-氧-1,3-二烷 在 sodium hydroxide 作用下， 生成 DL-N-苯甲酰-2-异丁基丝氨酸
  参考文献：
  名称：

  Preparation ofN-Acyl-α-alkylserines by Selective Cleavage of 5-Acylamino-5-alkyl-4-oxo-1,3-dioxanes

  摘要：

  DOI：

  10.1055/s-1974-23299

文献信息

• One Step Synthesis of 5-Acylamino-2,2-dialkyl-4-oxo-1,3-dioxanes: A Cyclic System Enabling Simultaneous Protection of Hydroxyl and Carboxyl Functions in α-Hydroxymethyl-α-Amino Acids
  作者：Z. J. Kamiński、M. T. Leplawy

  DOI：10.1055/s-1986-31734

  日期：——
• KAMINSKI Z. J.; LEPLAWY M. T., SYNTHESIS,(1986) N 8, 649-651
  作者：KAMINSKI Z. J.、 LEPLAWY M. T.

  DOI：——

  日期：——
• A New General and Facile Method for the Synthesis of 4-Alkyl-1,3-oxazoline-4-carboxylic Acids from <b><i>N</i></b>-Acyl-2-alkylserines
  作者：Janina Kamińska、Sebastian Olczyk、Beata Kolesińska、Zbigniew Kamiński

  DOI：10.1055/s-2007-983708

  日期：2007.6

  A new synthesis of 4-alkyl-1,3-oxazoline-4-carboxylic acids involves the thermal rearrangement of 4-alkyl-4-hydroxy­methyl-1,3-oxazolin-5-ones prepared from N-acyl-2-alkylserines or N-protected peptides with a C-terminal 2-alkylserine residue. The rearrangement is fast and affords HPLC pure title compounds in 68-96% yield both from racemic and enantiomerically pure N-acyl-2-alkyl serines as well as from respective peptides.

  一种 4-烷基-1,3-恶唑啉-4-羧酸的新合成方法是对由 N-酰基-2-烷基丝氨酸或具有 C 端 2-烷基丝氨酸残基的 N-保护肽制备的 4-烷基-4-羟甲基-1,3-恶唑啉-5-酮进行热重排。该重排反应速度快，可从外消旋和对映体纯的 N-酰基-2-烷基丝氨酸以及相应的肽中得到 HPLC 纯度为 68-96% 的标题化合物。
• Preparation of<i>N</i>-Acyl-α-alkylserines by Selective Cleavage of 5-Acylamino-5-alkyl-4-oxo-1,3-dioxanes
  作者：Z. J. KAMIŃSKI、M. T. LEPLAWY

  DOI：10.1055/s-1974-23299

  日期：——