L-丙氨酰-L-丙氨酰-L-氨基丙酸甲基酯醋酸盐 | 84794-58-1

• 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: L-丙氨酰-L-丙氨酰-L-氨基丙酸甲基酯醋酸盐
• 中文别名: L-丙氨酰-l-丙氨酰-l-丙氨酸甲酯乙酸酯
• 英文名称: (-)-(S)-alanyl-(S)-alanyl-(S)-alanine methyl ester hydroacetate
• 英文别名: H-Ala-Ala-Ala-OMe acetic acid salt；H-Ala-Ala-Ala-OMe*AcOH；H-Ala-Ala-Ala-OMe acetate salt；(S)-Methyl 2-((S)-2-((S)-2-aminopropanamido)propanamido)propanoate acetate；acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate
• CAS: 84794-58-1
• 化学式: C₂H₄O₂*C₁₀H₁₉N₃O₄
• 分子量: 305.331
• InChiKey: OIXCZCRTUYQFFJ-MKXDVQRUSA-N

物化性质

• 熔点：
  151-154 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -1.39
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  148
• 氢给体数：
  4
• 氢受体数：
  7

安全信息

• 海关编码：
  2924199090
• 安全说明：
  S24/25

SDS

Name:	L-Alanyl-L-Alanyl-L-Alanine Methyl Ester Acetate Material Safety Data Sheet
Synonym:	None
CAS:	84794-58-1

Section 1 - Chemical Product MSDS Name:L-Alanyl-L-Alanyl-L-Alanine Methyl Ester Acetate Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
84794-58-1	L-Alanyl-L-Alanyl-L-Alanine Methyl Est	ca 100	284-163-5

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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
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 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. Keep refrigerated. (Store below 4C/39F.)

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 84794-58-1: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 151.00 - 154.00 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: C10H19N3O4.CH3CO2H
Molecular Weight: 305.32

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
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:
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# 84794-58-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
L-Alanyl-L-Alanyl-L-Alanine Methyl Ester 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 84794-58-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 84794-58-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 84794-58-1 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：

  L-丙氨酰-L-丙氨酰-L-氨基丙酸甲基酯醋酸盐 在 δ chymotrypsin sodium hydroxide 、 氨 作用下， 以 甲醇 、 水 为溶剂， 反应 48.33h， 生成 Ac-Tyr-Gly-Gly-Ala-NH2
  参考文献：
  名称：

  丝氨酸蛋白酶辅助的α-胰蛋白酶肽底物的合成

  摘要：

  δ-胰蛋白酶可催化酰化氨基酸和肽酯（作为羧基成分）和氨基酸和肽酰胺（作为氨基成分）之间的肽键形成。研究了在肽合成中酶催化偶联可用于片段缩合的条件。为了说明该方法四，五和结构的AC-L的六肽的合成XN ... ...你XL大号基... ...你YM NH 2其中L XL酪氨酸，设计为用于α胰凝乳蛋白酶底物，进行说明。

  DOI：

  10.1002/hlca.19820650605

文献信息

• Synthesis of Bioconjugated <i>sym</i>-Pentasubstituted Corannulenes: Experimental and Theoretical Investigations of Supramolecular Architectures
  作者：Martin Mattarella、Laura Berstis、Kim K. Baldridge、Jay S. Siegel

  DOI：10.1021/bc400408d

  日期：2014.1.15

  Applications of supramolecular architectures span a broad range of fields from medicinal chemistry to materials science and gas storage, making the design and synthesis of such structures a goal of high interest. The unique structural and symmetric properties of corannulene and the recent synthetic developments of C5-symmetric pentafunctionalized derivatives motivate efforts to synthesize bioconjugated-corannulene

  超分子体系结构的应用涵盖了从药物化学到材料科学和气体存储的广泛领域，这使得此类结构的设计和合成成为人们高度关注的目标。Corannulene的独特的结构和对称性质以及C 5对称五官能化衍生物的最新合成进展，促使人们努力合成生物共轭的corannulene系统并研究其超分子组装性质。本文介绍了sym的合成-被糖（半乳糖和核糖），寡肽，核苷（胸苷和脱氧腺苷）和回文寡核苷酸链官能化的五取代的Corannulenes。实验和理论结果证明了在这些构建体中超分子组装体形成的能力。从头开始的理论建模可以进一步评估寡核苷酸官能化的戊二烯形成的结构和能量。结果表明形成聚集体，尽管未观察到二十面体超分子形成。分析建议对合成路线的未来改进，以实现二十面体体系结构。
• Immonium ion based synthetic methodology: a novel method for the N-methylation of dipeptides and amino acid derivatives via retro aza Diels-Alder reactions
  作者：Paul A. Grieco、Ali Bahsas

  DOI：10.1021/jo00235a021

  日期：1987.12
• Krois, Daniel; Lehner, Harald, Journal of the Chemical Society. Perkin transactions II, 1987, p. 219 - 226
  作者：Krois, Daniel、Lehner, Harald

  DOI：——

  日期：——
• GRIECO, PAUL A.;BAHSAS, ALI, J. ORG. CHEM., 52,(1987) N 26, 5746-5749
  作者：GRIECO, PAUL A.、BAHSAS, ALI

  DOI：——

  日期：——
• EP0494998A4
  申请人：——

  公开号：EP0494998A4

  公开（公告）日：1993-07-07