3-[(2-羟基乙基)氨基]丙酸 | 5458-99-1

• 物质功能分类: 医药中间体
• 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: 3-[(2-羟基乙基)氨基]丙酸
• 英文名称: N-(2-Hydroxy-ethyl)-β-alanin, 3-<2-Hydroxyethylamino>-propionsaeure
• 英文别名: N-(2-hydroxyethyl)-β-alanine；N-(2-Hydroxy-aethyl)-β-alanin；3-(2-Hydroxy-aethylamino)-propionsaeure；3-[(2-hydroxyethyl)amino]propanoic acid；3-(2-Hydroxyethylazaniumyl)propanoate
• CAS: 5458-99-1
• 化学式: C₅H₁₁NO₃
• mdl: MFCD00154406
• 分子量: 133.147
• InChiKey: PPDDDJFBMYJHBK-UHFFFAOYSA-N

物化性质

• 熔点：
  137 - 139°C
• 溶解度：
  DMSO（微溶、加热、超声处理）、甲醇（微溶、超声处理）、水（微溶、超声处理）

计算性质

• 辛醇/水分配系数(LogP)：
  -3.7
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2922509090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  应存于室温、避光、干燥且密封的环境中。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : N-(2-HYDROXYETHYL)-BETA-ALANINE
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.
CAS-No. : 5458-99-1
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
Skin irritation (Category 2), H315
Serious eye damage (Category 1), H318
Specific target organ toxicity - single exposure (Category 3), H335
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
Xi Irritant R37/38, R41
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)
H315 Causes skin irritation.
H318 Causes serious eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
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
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C5H11NO3
Molecular Weight : 133,15 g/mol
CAS-No. : 5458-99-1
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
N-(2-HYDROXYETHYL)-BETA-ALANINE
CAS-No. 5458-99-1 Skin Irrit. 2; Eye Dam. 1; <= 100 %
STOT SE 3; H315, H318,
H335
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. 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
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
Carbon oxides, nitrogen oxides (NOx)
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 vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
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.
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.
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
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
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 N100 (US) or type P3 (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
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) Evapouration 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- log Pow: -1,143
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
Other decomposition products - no data available
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
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
May cause respiratory irritation.
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-[(2-羟基乙基)氨基]丙酸 在 三苯基膦 作用下， 以 乙腈 为溶剂， 反应 4.5h， 以68%的产率得到1-(2-Hydroxy-ethyl)-azetidin-2-one
  参考文献：
  名称：

  Ph3P-(PyS)2-CH3CN as an excellent condensing system for .beta.-lactam formation from .beta.-amino acids

  摘要：

  DOI：

  10.1021/ja00399a044
• 作为产物：
  描述：

  β-丙内酯 、 C.I.酸性橙108 在 乙腈 作用下， 生成 3-[(2-羟基乙基)氨基]丙酸
  参考文献：
  名称：

  β-Propiolactone. XI. Reactions with Ammonia and Amines

  摘要：

  DOI：

  10.1021/ja01151a050

文献信息

• Pyrazolopyrimidines as therapeutic agents
  申请人：Abbott Laboratories

  公开号：US20020156081A1

  公开（公告）日：2002-10-24

  The present invention provides compounds of Formula I, 1 including pharmaceutically acceptable salts and/or prodrugs thereof, where G, R 2 , and R 3 are defined as described herein.

  本发明提供了公式I的化合物，包括其药学上可接受的盐和/或前药，其中G、R2和R3的定义如本文所述。
• Polymerizable amino acid compounds and their production
  申请人：Nippon Paint Co., Ltd.

  公开号：US04452746A1

  公开（公告）日：1984-06-05

  A polymerizable amino acid compound of the formula: ##STR1## wherein R.sub.1, R.sub.2 and R.sub.3 are each hydrogen or methyl, R.sub.4 is C.sub.1 -C.sub.20 alkyl optionally bearing at least one hydroxyl and optionally having --O-- or --COO-- in the alkyl chain, R.sub.5 is hydrogen or C.sub.1 -C.sub.20 alkyl optionally bearing at least one hydroxyl and optionally having --O-- or --COO-- in the alkyl chain, or when R.sub.4 and R.sub.5 are taken together with the nitrogen atom to which they are attached, they represent a nitrogen atom containing heterocyclic group, R.sub.6 is an alkylene group having not more than 6 carbon atoms and A is --COO-- or --SO.sub.3 --, provided that when R.sub.4 is C.sub.1 -C.sub.20 alkyl, R.sub.5 is not hydrogen, which is highly soluble in water or organic solvents without any acidic or basic substance and can be introduced into the molecule of high molecular compounds.

  一种聚合性氨基酸化合物，其化学式为：##STR1##其中R.sub.1、R.sub.2和R.sub.3分别为氢或甲基，R.sub.4为C.sub.1-C.sub.20烷基，可选地在烷基链上带有至少一个羟基，并且可选地具有--O--或--COO--，R.sub.5为氢或C.sub.1-C.sub.20烷基，可选地在烷基链上带有至少一个羟基，并且可选地具有--O--或--COO--，或当R.sub.4和R.sub.5与它们连接的氮原子一起被取代时，它们代表含氮杂环基团的氮原子，R.sub.6为不超过6个碳原子的烷基基团，A为--COO--或--SO.sub.3--，但当R.sub.4为C.sub.1-C.sub.20烷基时，R.sub.5不为氢。该化合物高溶于水或有机溶剂，不需要任何酸性或碱性物质，并且可以引入到高分子化合物的分子中。
• Bis[<i>N</i>-(2-hydroxyethyl)-β-alaninato]copper(II)
  作者：Alexander V. Pestov、Eugenia V. Peresypkina、Alexander V. Virovets、Nina V. Podberezskaya、Yury G. Yatluk、Yury A. Skorik

  DOI：10.1107/s0108270105033780

  日期：2005.12.15

  The Cu(II) ion in the title complex, [Cu(C5H10NO3)2] or [Cu(He-ala)2] [He-ala = N-(2-hydroxyethyl)-beta-alaninate], resides at the inversion centre of a square bipyramid comprised of two facially arranged tridentate He-ala ligands. Each He-ala ligand binds to a Cu(II) ion by forming one six-membered beta-alaninate chelate ring in a twist conformation and one five-membered ethanolamine ring in an envelope

  标题配合物[Cu（C5H10NO3）2]或[Cu（He-ala）2] [He-ala = N-（2-羟乙基）-β-丙氨酸盐]中的Cu（II）离子位于反型位置由两个面部排列的三齿He-ala配体组成的方形双锥体的中心。每个He-ala配体通过形成一个扭曲构象的六元β-丙氨酸螯合环和一个被膜构象的五元乙醇胺环与Cu（II）离子结合，Cu-N = 2.017（2）埃，Cu-O（COO）= 1.968（1）埃和Cu-O（OH）= 2.473（2）埃。[Cu（He-ala）2]分子参与OH ... O和NH ... O氢键网络，形成平行于（10-1）平面的层。通过范德华相互作用将这些层连接成三维结构，从而使分子中心形成以假面为中心的紧密堆积。
• Process of producing new amino-carboxylic acids
  申请人：IG FARBENINDUSTRIE AG

  公开号：US02195974A1

  公开（公告）日：1940-04-02
• Synthesis of N-(2-hydroxyethyl) derivatives of β-alanine
  作者：T. V. Dokichev、D. R. Latypova、R. Z. Biglova、R. F. Talipov

  DOI：10.1134/s0012500810020047

  日期：2010.2