N-异丁酰基-L-巯基丙氨酸 | 124529-02-8

• 物质功能分类: 分析化学 - 分析试剂 - 常用分析试剂
• 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-异丁酰基-L-巯基丙氨酸
• 中文别名: N-异丁基,半胱氯酸；N-异丁酰-L-半胱氨酸
• 英文名称: N-isobutyryl-L-cysteine
• 英文别名: (2R)-2-(2-methylpropanoylamino)-3-sulfanylpropanoic acid
• CAS: 124529-02-8
• 化学式: C₇H₁₃NO₃S
• 分子量: 191.251
• InChiKey: BWBQXMAXLAHHTK-YFKPBYRVSA-N

物化性质

• 熔点：
  97-101 °C
• 沸点：
  401.6±40.0 °C(Predicted)
• 密度：
  1.199±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  67.4
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 海关编码：
  2930909090
• 储存条件：
  | 温度范围：2-8℃ |

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : N-Isobutyryl-L-cysteine
: Fluka
CAS-No. : 124529-02-8

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : N-(2-Methylpropionyl)-L-cysteine
Formula : C7H13NO3S
Molecular Weight : 191,25 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Hygroscopic. Store under inert gas. Air sensitive.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: crystalline
Colour: light yellow
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 97 - 101 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
resulting from handling or from contact with the above product. See reverse side of invoice or packing
slip for additional terms and conditions of sale.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-异丁酰基-L-巯基丙氨酸 、 三苯基甲醇 在 三氟化硼乙醚 sodium acetate 作用下， 以 溶剂黄146 、 水 为溶剂， 反应 3.0h， 以81%的产率得到N-isobutyryl-S-trityl-L-cysteine
  参考文献：
  名称：

  Novel antioxidants, preparation processes and their uses

  摘要：

  这项发明涉及一种制备一般式（I）的化合物的过程 其中R和R′代表烷基基团或芳基；而R″是氢或CO—R 1 基团，其中R 1 是烷基基团或芳基；这些化合物是或不是以噻唑烷形式存在；通过保护N-酰基-L-半胱氨酸形成中间化合物；然后通过将该中间化合物与S-酰基半胱氨酸盐酸盐或噻唑烷偶联。

  公开号：

  US20040158092A1
• 作为产物：
  描述：

  L-半胱氨酸盐酸盐一水物 、 四氢呋喃 、 isobutyric acid sodium salt 、 、 盐酸 在 氮气 、 ice 、 正己烷 、 乙醚 、 title compound 、 乙酸丁酯 、 水 作用下， 以 mixture 、 水 为溶剂， 反应 26.0h， 生成 N-异丁酰基-L-巯基丙氨酸
  参考文献：
  名称：

  Derivatives of cysteine

  摘要：

  该化合物的化学式为##STR1##其中R为--CH(CH.sub.3).sub.2或--C(CH.sub.3).sub.3或其生理学上可接受的盐或光学异构体，用于治疗不同的肺部疾病。

  公开号：

  US05350767A1

文献信息

• Methylphenidate-Prodrugs, Processes of Making and Using the Same
  申请人：KemPharm, Inc.

  公开号：US20150266911A1

  公开（公告）日：2015-09-24

  The present technology is directed to prodrugs and compositions for the treatment of various diseases and/or disorders comprising methylphenidate, or methylphenidate derivatives, conjugated to at least one alcohol, amine, oxoacid, thiol, or derivatives thereof. In some embodiments, the conjugates further include at least one linker. The present technology also relates to the synthesis of methylphenidate, or methylphenidate derivatives, conjugated to at least one alcohol, amine, oxoacid, thiol, or derivatives thereof or combinations thereof.

  目前的技术是针对前药和组合物的，用于治疗包括甲基苯丙胺或甲基苯丙胺衍生物的至少与醇、胺、羧酸、硫醇或其衍生物结合的各种疾病和/或紊乱。在某些实施例中，这些结合物还包括至少一个连接剂。该技术还涉及合成甲基苯丙胺或甲基苯丙胺衍生物，结合至少一个醇、胺、羧酸、硫醇或其衍生物或其组合的方法。
• D-AMPHETAMINE COMPOUNDS, COMPOSITIONS, AND PROCESSES FOR MAKING AND USING THE SAME
  申请人：KemPharm, Inc.

  公开号：US20200131130A1

  公开（公告）日：2020-04-30

  Disclosed are d-amphetamine compounds and compositions comprising at least one organic acid covalently bound to d-amphetamine, a salt thereof, a derivative thereof, or a combination thereof. Methods of making and using the same are also disclosed.

  揭示了d-安非他明化合物和组合物，其中至少有一种有机酸以共价键结合到d-安非他明，其盐，衍生物或其组合物。还公开了制备和使用这些化合物的方法。
• High-performance liquid chromatography evaluation of the enantiomeric purity of amino acids by means of automated precolumn derivatization with<i>ortho</i>-phthalaldehyde and chiral thiols
  作者：Raphael Kühnreich、Ulrike Holzgrabe

  DOI：10.1002/chir.22660

  日期：2016.12

  ortho‐phthalaldehyde (OPA) for the derivatization of amino acids (AA) is well known. It enables the separation of the derivatives on common reversed phase columns and improves the sensitivity with fluorescence detection. With the use of a chiral thiol an indirect enantioseparation of chiral amines and AAs is feasible. The major drawback of the OPA‐derivatization is the poor stability of the products

  使用邻苯二甲醛（OPA）进行氨基酸（AA）衍生化是众所周知的。它可以分离常见反相色谱柱上的衍生物，并通过荧光检测提高灵敏度。通过使用手性硫醇，手性胺和AA的间接对映体分离是可行的。OPA衍生化的主要缺点是产品的稳定性差。在此，优化了一种采用针内衍生化方法的方法，以促进AA与OPA和手性硫醇N-乙酰-L-半胱氨酸或N的定量转化。-异丁酰基-L-半胱氨酸，然后进行后续分析，以排除稳定性问题。使用五氟苯基色谱柱和梯度程序（由50 mM乙酸钠缓冲液pH = 5.0和乙腈组成）将单个AA的两种对映体分离为OPA衍生物。通常使用荧光检测来获得足够的灵敏度。在这项研究中，AA的对映体杂质可以通过普通的紫外分光光度法间接检测，定量限为0.04％。测试了十七种不同的L-AA，并通过面积归一化计算了每个单独的AA的D-AA含量，其范围从不可检测到4.29％。三种AA的L-和D-AA微量对映体的回收率在0.04％的范围内，介于92
• [EN] HYDROXYNORKETAMINE DERIVATIVES FOR THE TREATMENT OF CNS DISORDERS<br/>[FR] DÉRIVÉS D'HYDROXYNORKÉTAMINE POUR LE TRAITEMENT DES TROUBLES DU SNC
  申请人：DART NEUROSCIENCE LLC

  公开号：WO2018044896A1

  公开（公告）日：2018-03-08

  Chemical entities of Formula (I): Including enantiomers thereof, wherein R1 has any of the values described herein, and compositions comprising such chemical entities; their preparation; and their use in various methods, including the treatment of depression, pain, cognitive disorders, neurodegenerative disorders, and other neurological and peripheral disorders.

  化学实体的化学式（I）：包括其对映体，其中R1具有本文描述的任何值，并包括这些化学实体的组合物；它们的制备；以及它们在各种方法中的使用，包括治疗抑郁症、疼痛、认知障碍、神经退行性疾病和其他神经系统和外周疾病。
• COMPOUNDS FOR THERAPEUTIC USE
  申请人：Dart NeuroScience, LLC

  公开号：US20180057470A1

  公开（公告）日：2018-03-01

  Chemical entities of Formula (I): Including enantiomers thereof, wherein R 1 has any of the values described herein, and compositions comprising such chemical entities; their preparation; and their use in various methods, including the treatment of depression, pain, cognitive disorders, neurodegenerative disorders, and other neurological and peripheral disorders.

  化学实体的化学式（I）：包括其对映体，其中R1具有本文描述的任何值，并包含这些化学实体的组合物；它们的制备；以及它们在各种方法中的使用，包括治疗抑郁症、疼痛、认知障碍、神经退行性疾病和其他神经系统和外周疾病。