(2S,3S)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸 | 1217457-67-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: (2S,3S)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸
• 中文别名: (2,3)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸
• 英文名称: (2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)-2-methylpropanoic acid
• 英文别名: (2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid；(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• CAS: 1217457-67-4
• 化学式: C₁₅H₂₀ClNO₄
• 分子量: 313.781
• InChiKey: NGZGAVAHPCNQJR-CABZTGNLSA-N

物化性质

• 沸点：
  458.7±40.0 °C(Predicted)
• 密度：
  1.216±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : (2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-
chlorophenyl)propionic acid
CAS-No. : 1217457-67-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C15H20ClNO4
Molecular Weight : 313,78 g/mol
Component Concentration
(2S, 3R)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid
CAS-No. 1217457-67-4 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
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), Hydrogen chloride gas
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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. 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
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
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
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
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
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.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
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: Powder with lumps
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
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
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
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
Specific target organ toxicity - single exposure
no data available
no data available
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious 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. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
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
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
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
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  (2S,3S)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸 在 4-二甲氨基吡啶 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 2-(trimethylsilyl)ethyl (2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy5-(oxane-4-carbonyl)-3-oxo-2,3-dihydro-1H-isoindol-2-yl]-2-methylpropanoate
  参考文献：
  名称：

  [EN] ISOINDOLINONE INHIBITORS OF THE MDM2-P53 INTERACTION AND PROCESS FOR MAKING THEM
  [FR] INHIBITEURS ISOINDOLINONE DE L'INTERACTION MDM2-P53 ET PROCÉDÉS DE PRÉPARATION DE CES DERNIERS

  摘要：

  该发明涉及制备异吲哚啉-1-酮衍生物的方法，特别是制备(2S,3S)-3-(4-氯苯基)-3-[(1R)-1-(4-氯苯基)-7-氟-5-[(1S)-1-羟基-1-(氧戊-4-基)丙基]-1-甲氧基-3-酮基-2,3-二氢-1H-异吲哚-2-基]-2-甲基丙酸的方法。该发明还涉及化合物(2S,3S)-3-(4-氯苯基)-3-[(1R)-1-(4-氯苯基)-7-氟-5-[(1S)-1-羟基-1-(氧戊-4-基)丙基]-1-甲氧基-3-酮基-2,3-二氢-1H-异吲哚-2-基]-2-甲基丙酸及其盐的晶型形式。

  公开号：

  WO2018178691A1
• 作为产物：
  描述：

  N-(tert-butoxycarbonyl)-α-(phenylsulfonyl)-4-chlorobenzylamine 在 sodium chlorite 、 potassium carbonate 、 L-脯氨酸 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 24.67h， 生成 (2S,3S)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸
  参考文献：
  名称：

  [EN] ISOINDOLINONE INHIBITORS OF THE MDM2-P53 INTERACTION AND PROCESS FOR MAKING THEM
  [FR] INHIBITEURS ISOINDOLINONE DE L'INTERACTION MDM2-P53 ET PROCÉDÉS DE PRÉPARATION DE CES DERNIERS

  摘要：

  该发明涉及制备异吲哚啉-1-酮衍生物的方法，特别是制备(2S,3S)-3-(4-氯苯基)-3-[(1R)-1-(4-氯苯基)-7-氟-5-[(1S)-1-羟基-1-(氧戊-4-基)丙基]-1-甲氧基-3-酮基-2,3-二氢-1H-异吲哚-2-基]-2-甲基丙酸的方法。该发明还涉及化合物(2S,3S)-3-(4-氯苯基)-3-[(1R)-1-(4-氯苯基)-7-氟-5-[(1S)-1-羟基-1-(氧戊-4-基)丙基]-1-甲氧基-3-酮基-2,3-二氢-1H-异吲哚-2-基]-2-甲基丙酸及其盐的晶型形式。

  公开号：

  WO2018178691A1

文献信息

• Highly enantioselective organocatalytic addition of unmodified aldehydes to N-Boc protected imines: one-pot asymmetric synthesis of β-amino acids
  作者：Jan Vesely、Ramon Rios、Ismail Ibrahem、Armando Córdova

  DOI：10.1016/j.tetlet.2006.11.076

  日期：2007.1

  Highly enantioselective catalytic routes to Boc protected β-amino aldehydes, β-amino acids and γ-amino alcohols are presented. The organocatalytic asymmetric reactions between unmodified aldehydes and N-Boc protected aryl imines proceed with excellent chemo- and enantioselectivities to give the corresponding compounds in high yields with up to >19:1 dr and 93% to >99% ee.

  给出了对Boc保护的β-氨基醛，β-氨基酸和γ-氨基醇的高度对映选择性催化路线。未修饰的醛与N- Boc保护的芳基亚胺之间的有机催化不对称反应具有出色的化学和对映选择性，从而以高收率得到相应的化合物，dr高达> 19：1，ee高达93％至> 99％。
• WO2021/130682
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] BIOMARKERS FOR CANCER THERAPY USING MDM2 ANTAGONISTS<br/>[FR] BIOMARQUEURS POUR LA THÉRAPIE ANTICANCÉREUSE UTILISANT DES ANTAGONISTES DE MDM2
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2022043930A3

  公开（公告）日：2022-07-07
• ISOINDOLINONE INHIBITORS OF THE MDM2-P53 INTERACTION AND PROCESS FOR MAKING THEM
  申请人：Astex Therapeutics Limited

  公开号：EP3601272A1

  公开（公告）日：2020-02-05
• [EN] BIOMARKERS FOR CANCER THERAPY USING MDM2 ANTAGONISTS<br/>[FR] BIOMARQUEURS POUR THÉRAPIE ANTICANCÉREUSE UTILISANT DES ANTAGONISTES DE MDM2
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2021130682A2

  公开（公告）日：2021-07-01

  [EN] The invention provides biomarkers to predict effective treatment of cancer using an MDM2 antagonist. Identifying one or more of these biomarkers in a cancer patient allows a determination to be made whether the patient's cancer is likely to be successfully treated using an MDM2 antagonist. Accordingly, the invention relates generally to a companion diagnostic for MDM2 antagonist therapy. The biomarkers are: (i) BAP1; and/or (ii) CDKN2A; and/or (iii) one, two, three, four, five, six, seven, eight, nine, ten or more of: CXCL10, CXCL11, RSAD2, MX1, BATF2, IFI44L, IFITM1, ISG15, CMPK2, IFI27, CD74, IFIH1, CCRL2, IFI44, HERC6, ISG20, IFIT3, HLA-C, OAS1, IFI35, IRF9, EPSTI1, USP18, BST2, CSF1, C1S, DHX58, TRIM14, OASL, IRF7, LGALS3BP, DDX60, LAP3, LAMP3, PARP12, PARP9, SP110, PLSCR1, WARS, STAT1, IRF3, IRF5, MSC, JUN, SPI1, IRF1, COMMD3-BMI1, STAT2, RUNX3, SREBF1, FLI1 and BRCA1.
  [FR] L'invention concerne des biomarqueurs pour prédire un traitement efficace du cancer utilisant un antagoniste de MDM2. L'identification d'un ou de plusieurs de ces biomarqueurs chez un patient cancéreux permet de déterminer si le cancer du patient est susceptible d'être traité avec succès au moyen d'un antagoniste de MDM2. En conséquence, l'invention concerne de manière générale un diagnostic compagnon pour une thérapie par antagoniste de MDM2. Les biomarqueurs sont : (I) BAP1 ; et/ou (ii) CDKN2A ; et/ou (iii) un, deux, trois, quatre, cinq, six, sept, huit, neuf, dix ou plus parmi : CXCL10, CXCL11, RSAD2, MX1, BATF2, IFI44L, IFITM1, ISG15, CMPK2, IFI27, CD74, IFIH1, CCRL2, IFI44, HERC6, ISG20, IFIT3, HLA-C, OAS1, IFI35, IRF9, EPSTI1, USP18, BST2, CSF1, C1S, DHX58, TRIM14, OASL, IRF7, LGALS3BP, DDX60, LAP3, LAMP3, PARP12, PARP9, SP110, PLSCR1, WARS, STAT1, IRF3, IRF5, MSC, JUN, SPI1, IRF1, COMMD3-BMI1, STAT2, RUNX3, SREBF1, FLI1 et BRCA1.