(2,5-二甲基-1H-吡咯-1-基)乙酸 | 109960-17-0

• 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: (2,5-二甲基-1H-吡咯-1-基)乙酸
• 英文名称: 2-<1-(2,5-dimethylpyrrolyl)>acetic acid
• 英文别名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)acetic acid；(2,5-dimethyl-pyrrol-1-yl)-acetic acid；(2,5-Dimethyl-pyrrol-1-yl)-essigsaeure；1-(carboxymethyl)-2,5-dimethylpyrrole；(2,5-Dimethyl-1H-pyrrol-1-YL)acetic acid；2-(2,5-dimethylpyrrol-1-yl)acetic acid
• CAS: 109960-17-0
• 化学式: C₈H₁₁NO₂
• mdl: MFCD02302081
• 分子量: 153.181
• InChiKey: ZLPZIWWWXMHLEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  42.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : (2,5-Dimethyl-1H-Pyrrol-1-Yl)Acetic Acid
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

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
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.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 153,18 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
(2,5-Dimethyl-1H-Pyrrol-1-Yl)Acetic Acid
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
(2,5-Dimethyl-1H-Pyrrol-1-Yl)Acetic Acid
Xn, R22 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

---

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
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

---

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

---

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. 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.

---

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 Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

---

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
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
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).
Control of environmental exposure
Do not let product enter drains.

---

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

---

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

---

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.

---

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

---

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.

---

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

---

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

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful 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：

  (2,5-二甲基-1H-吡咯-1-基)乙酸 在 盐酸羟胺 作用下， 以 甲醇 、 水 为溶剂， 反应 48.0h， 生成 聚甘氨酸
  参考文献：
  名称：

  Kashima, Choji; Maruyama, Tatsuya; Harada, Kazuo, Journal of Chemical Research, Miniprint, 1988, # 2, p. 601 - 645

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-己二酮 、 聚甘氨酸 在 甲酸 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以87%的产率得到(2,5-二甲基-1H-吡咯-1-基)乙酸
  参考文献：
  名称：

  由丙酮基丙酮合成新的2,5-二甲基吡咯衍生物

  摘要：

  摘要乙酰脲1经硫脲，苯胺，甘氨酸和谷氨酸处理，分别通过Paal-Knorr反应得到吡咯衍生物2，3，5和9。然后通过曼尼希反应将3成功转化为相关的吡咯衍生物4。化合物6、7和8分别通过酯化反应使5与苯乙醇，苯基烯丙醇和叶醇反应而获得。通过IR，NMR和HRMS光谱阐明了所有新产品的结构。

  DOI：

  10.1016/j.cclet.2010.03.004

文献信息

• [EN] ADDUCT BETWEEN A PYRROLIC COMPOUND AND AN INORGANIC OXIDE HYDROXIDE, A SUPER-ADDUCT BETWEEN A PYRROLIC COMPOUND, AN INORGANIC OXIDE HYDROXIDE AND A CARBON ALLOTROPE, ELASTOMERIC COMPOSITION COMPRISING THE SUPER-ADDUCT AND METHODS FOR PRODUCING THE SAME<br/>[FR] PRODUIT D'ADDITION ENTRE UN COMPOSÉ PYRROLIQUE ET UN HYDROXYDE D'OXYDE INORGANIQUE, UN SUPER-PRODUIT D'ADDITION ENTRE UN COMPOSÉ PYRROLIQUE, UN HYDROXYDE D'OXYDE INORGANIQUE ET UN ALLOTROPE DE CARBONE, COMPOSITION ÉLASTOMÈRE COMPRENANT LE SUPER-PRODUIT D'ADDITION ET LEURS PROCÉDÉS DE PRODUCTION
  申请人：PIRELLI

  公开号：WO2019162873A1

  公开（公告）日：2019-08-29

  Adduct obtainable by interacting: a. a pyrrolic compound of general formula (I) wherein the significance of the substituents is specified in the description and in the claims, and b. an inorganic oxide hydroxide, comprising an oxide and/or a hydroxide, wherein the ratio between the weight of said inorganic oxide hydroxide and said pyrrolic compound is greater than or equal to 10.

  通过相互作用可获得的加合物：a. 通式（I）中的吡咯化合物，其中取代基的意义在描述和权利要求中指定，并且b. 一种无机氧化物羟化物，包括氧化物和/或羟化物，其中所述无机氧化物羟化物的重量与所述吡咯化合物的重量之比大于或等于10。
• CRTH2 MODULATORS
  申请人：MERMERIAN Ara

  公开号：US20110150834A1

  公开（公告）日：2011-06-23

  Modulators of CRTH2, particularly antagonists of CRTH2, that are useful for treating various disorders, including asthma and respiratory disorders are disclosed. The compounds fall within a genus described by formula I:

  CRTH2的调节剂，特别是CRTH2的拮抗剂，可用于治疗各种疾病，包括哮喘和呼吸系统疾病。这些化合物属于由公式I描述的一类物质。
• [EN] CRTH2 MODULATORS AND PREPARATION THEREOF<br/>[FR] MODULATEURS DE CRTH2 ET LEUR PRÉPARATION
  申请人：IRONWOOD PHARMACEUTICALS INC

  公开号：WO2012078210A1

  公开（公告）日：2012-06-14

  The present invention relates to processes and intermediates for the preparation of compounds useful as CRTH2 antagonists. Compounds prepared by the processes of the invention are of Formula (AI), (All) and Compound (I).

  本发明涉及用作CRTH2拮抗剂的化合物的制备过程和中间体。本发明的制备过程所得的化合物为Formula (AI)、(All)和Compound (I)。
• Synthesis of CF3-bearing pyrrolidines by hydrogenation of trifluoroacetylated pyrrole derivatives
  作者：Radomyr V. Smaliy、Aleksandra A. Chaykovskaya、Nataliya A. Shtil、Sergey A. Yurchenko、Aleksandr A. Yurchenko、Aleksandr I. Lakhtadyr、Alina O. Gorlova、Aleksandr N. Kostyuk

  DOI：10.1016/j.jfluchem.2015.09.017

  日期：2015.12

  Trifluoroacylated pyrroles and related compounds can be transformed to CF3-bearing pyrrolidines via a Pd/C-mediated hydrogenation under acidic conditions in high yields. The synthesis of several compounds of this type was considerably simplified as compared to formerly available procedures. Stereochemical aspects of the hydrogenation were studied and methods for both preparation and separation of diastereomerically

  三氟酰化的吡咯和相关化合物可以在酸性条件下通过Pd / C介导的氢化以高收率转化为带有CF 3的吡咯烷。与以前可用的方法相比，这种类型的几种化合物的合成大大简化了。研究了氢化的立体化学方面，并开发了制备和分离非对映异构纯产物的方法。
• Fischer,E., Chemische Berichte, 1901, vol. 34, p. 441
  作者：Fischer,E.

  DOI：——

  日期：——