3-苄基哌啶-1,3-二羧酸1-叔丁酯 3-乙酯 | 170842-80-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 3-苄基哌啶-1,3-二羧酸1-叔丁酯 3-乙酯
• 中文别名: 1-Boc-3-苄基哌啶-3-甲酸乙酯；1-BOC-3-苄基哌啶-3-甲酸乙酯；3-苄基哌啶-1,3-二羧酸1-叔丁酯3-乙酯
• 英文名称: 3-Benzylpiperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
• 英文别名: N-(t-butoxycarbonyl)-3-(carboethoxy)-3-(phenylmethyl)-piperidine；S-3-Carbethoxy-3-benzyl-N-Boc-piperidine；1-tert-Butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate；1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate
• CAS: 170842-80-5
• 化学式: C₂₀H₂₉NO₄
• 分子量: 347.455
• InChiKey: ZTGGNYIHGLOCJH-UHFFFAOYSA-N

物化性质

• 沸点：
  431.8±38.0 °C(Predicted)
• 密度：
  1.101±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090
• 储存条件：
  室温

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-
Butyl Ester 3-Ethyl Ester
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
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
Acute toxicity, Oral (Category 3), H301
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 347,46 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester 3-Ethyl Ester
Acute Tox. 3; H301 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester 3-Ethyl Ester
T, R25 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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. Take victim immediately to hospital. Consult a physician.
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. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. 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.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses 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
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
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) Auto-ignition 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
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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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 sensitisation
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
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-Butyl
Ester 3-Ethyl Ester)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-Butyl
Ester 3-Ethyl Ester)
IATA: Toxic solid, organic, n.o.s. (3-Benzylpiperidine-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester 3-Ethyl
Ester)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H301 Toxic if swallowed.
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic if swallowed.
Further information
Copyright 2014 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：

  3-苄基哌啶-1,3-二羧酸1-叔丁酯 3-乙酯 在 盐酸 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 L-163,540*HCl*H2O
  参考文献：
  名称：

  1- [2（R）-（2-氨基-2-甲基丙酰基氨基）-3-（1H-吲哚-3-基）丙酰基]-3-苄基哌啶-3（S）-羧酸乙酯（L-163,540） ：一种有效的，口服生物利用的，短期的生长激素促分泌剂。

  摘要：

  DOI：

  10.1021/jm9800191
• 作为产物：
  描述：

  3-哌啶甲酸乙酯 在 lithium hexamethyldisilazane 作用下， 以 二氯甲烷 为溶剂， 生成 3-苄基哌啶-1,3-二羧酸1-叔丁酯 3-乙酯
  参考文献：
  名称：

  1- [2（R）-（2-氨基-2-甲基丙酰基氨基）-3-（1H-吲哚-3-基）丙酰基]-3-苄基哌啶-3（S）-羧酸乙酯（L-163,540） ：一种有效的，口服生物利用的，短期的生长激素促分泌剂。

  摘要：

  DOI：

  10.1021/jm9800191

文献信息

• Heterocycyclic piperidines as modulators of chemokine receptor activity
  申请人：——

  公开号：US06331545B1

  公开（公告）日：2001-12-18

  The present application describes modulators of CCR3 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the prevention of asthma and other allergic diseases.

  本申请描述了公式 (I) 的CCR3调节剂或其药用盐形式，可用于预防哮喘和其他过敏疾病。
• Compound with growth hormone releasing properties
  申请人：——

  公开号：US20010041720A1

  公开（公告）日：2001-11-15

  The present invention describes a new compound, 2-Amino-N-[(1R)-2-[(3R)-3-benzyl-3-(N,N′,N′-trimethylhydrazinocarbonyl)piperidin-1-y]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-2-methylpropionamide, having the formula: 1 and pharmaceutically acceptable salts thereof, compositions containing them, and their use for treating medical disorders resulting from a deficiency in growth hormone.

  本发明描述了一种新化合物，2-氨基-N-[(1R)-2-[(3R)-3-苄基-3-(N,N′,N′-三甲基肼甲酰)piperidin-1-yl]-1-(1H-吲哚-3-基甲基)-2-氧乙基]-2-甲基丙酰胺，其化学式为1，以及其在医药上可接受的盐、含有它们的组合物，以及它们用于治疗由生长激素缺乏引起的医学疾病。
• [EN] COMPOUND WITH GROWTH HORMONE RELEASING PROPERTIES<br/>[FR] COMPOSE PRESENTANT DES PROPRIETES DE LIBERATION D'HORMONE DE CROISSANCE
  申请人：NOVO NORDISK AS

  公开号：WO2001034593A1

  公开（公告）日：2001-05-17

  The present invention relates to a novel diastereomeric compound, pharmaceutically acceptable salts thereof, compositions containing them, and their use for treating medical disorders resulting from a deficiency in growth hormone, (Fig. 1).

  本发明涉及一种新型非对映异构化合物及其药学上可接受的盐、含有它们的组合物以及它们用于治疗由生长激素缺乏引起的医学障碍的用途。(图1)
• [EN] PIPERIDINES, PYRROLIDINES AND HEXAHYDRO-1H-AZEPINES PROMOTE RELEASE OF GROWTH HORMONE<br/>[FR] PIPERIDINES, PYRROLIDINES ET HEXAHYDRO-1H-AZEPINES FAVORISANT LA LIBERATION DE L'HORMONE DE CROISSANCE
  申请人：MERCK & CO., INC.

  公开号：WO1995013069A1

  公开（公告）日：1995-05-18

  (EN) The present invention is directed to certain piperidine, pyrrolidine, and hexahydro-1H-azepine compounds of general structural formula (I) wherein R1, R3, R4, R5, A, W, X, Y, and n are as defined herein. These compounds promote the release of growth hormone in humans and animals. This property can be utilized to promote the growth of food animals to render the production of edible meat products more efficient, and in humans, to treat physiological or medical conditions characterized by a deficiency in growth hormone secretion, such as short stature in growth hormone deficient children, and to treat medical conditions which are improved by the anabolic effects of growth hormone. Growth hormone releasing compositions containing such compounds as the active ingredient thereof are also disclosed.(FR) L'invention concerne certains composés de pipéridine, de pyrrolidine, et d'hexahydro-1H-azépine de formule structurale (I) dans laquelle R1, R3, R4, R5, A, W, X, Y et n sont définis dans la description. Ces composés favorisent la libération de l'hormone de croissance chez les humains et les animaux. Cette propriété peut être utilisée pour favoriser la croissance d'animaux destinés à l'alimentation et augmenter la production de produits de viande comestibles, et, chez les humains, pour traiter des états physiologiques ou médicaux caractérisés par une insuffisance de sécrétion de l'hormone de croissance telle que l'insuffisance staturale chez l'enfant, et traiter des états médicaux pouvant être améliorés par les effets anabolisants de l'hormone de croissance. L'invention porte également sur des compositions libérant l'hormone de croissance dans lesquelles lesdits composés sont utilisés comme principes actifs.

  本发明涉及通式（I）中R1、R3、R4、R5、A、W、X、Y和n所定义的某些哌啶、吡咯烷和六氢-1H-氮杂环化合物。这些化合物促进人类和动物的生长激素释放。这种特性可用于促进食用动物的生长，使可食肉类产品的生产更加高效，以及在人类中，用于治疗生长激素分泌不足所表现出的生理或医学状况，例如生长激素缺乏症儿童的矮小症，以及治疗通过生长激素的合成代谢作用得到改善的医学状况。还公开了含有该化合物作为活性成分的生长激素释放组合物。
• Heterocyclic piperidines as modulators of chemokine receptor activity
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：US07312222B2

  公开（公告）日：2007-12-25

  The present application describes modulators of CCR3 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the prevention of asthma and other allergic diseases.

  本申请描述了CCR3调节剂的公式（I）或其药学上可接受的盐形式，用于预防哮喘和其他过敏性疾病。