4-(2-甲氧基苯)-3-甲基-1H-吡唑-5-胺 - CAS号 895010-58-9

计算性质

辛醇/水分配系数(LogP)：

1.9
重原子数：

15
可旋转键数：

2
环数：

2.0
sp3杂化的碳原子比例：

0.18
拓扑面积：

63.9
氢给体数：

2
氢受体数：

3

安全信息

海关编码：

2933199090
WGK Germany：

3
危险标志：

GHS07
危险性描述：

H302

SDS

SDS：61a26f11998924b132045cca8e059c6d

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-(2-Methoxyphenyl)-3-Methyl-1H-Pyrazol-5-Amine
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.
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 : 203,25 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-(2-Methoxyphenyl)-3-Methyl-1H-Pyrazol-5-Amine
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4-(2-Methoxyphenyl)-3-Methyl-1H-Pyrazol-5-Amine
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：

4-(2-甲氧基苯)-3-甲基-1H-吡唑-5-胺在三氯氧磷作用下，以 1,4-二氧六环为溶剂，生成 3-(2-methoxyphenyl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine

参考文献：

名称：

Optimization of 3-phenylpyrazolo[1,5- a ]pyrimidines as potent corticotropin-releasing factor-1 antagonists with adequate lipophilicity and water solubility

摘要：

In our efforts to identify potent CRF1 antagonists with proper physicochemical properties, a series of 3-phenylpyrazolo[1,5-a]pyrimidines bearing polar groups, such as amino, hydroxyl, methoxy, sulfoxide, were designed and synthesized. Several positions of the core structure were identified, where a polar group was tolerated with slight reduction in receptor binding. NBI 30545 (18n) was found to have good binding affinity and potent antagonistic activity at the human CRF1 receptor. Moreover, this compound had proper lipophilicity (log D = 2.78) and good solubility in water (>10 mg/mL), and exhibited good plasma and brain exposure when given orally. (C) 2004 Elsevier Ltd. All rights reserved.

DOI：

10.1016/j.bmcl.2004.05.019
作为产物：

描述：

邻甲氧基苯乙腈在盐酸肼、 sodium hydride 作用下，以四氢呋喃、乙醇为溶剂，生成 4-(2-甲氧基苯)-3-甲基-1H-吡唑-5-胺

参考文献：

名称：

Optimization of 3-phenylpyrazolo[1,5- a ]pyrimidines as potent corticotropin-releasing factor-1 antagonists with adequate lipophilicity and water solubility

摘要：

In our efforts to identify potent CRF1 antagonists with proper physicochemical properties, a series of 3-phenylpyrazolo[1,5-a]pyrimidines bearing polar groups, such as amino, hydroxyl, methoxy, sulfoxide, were designed and synthesized. Several positions of the core structure were identified, where a polar group was tolerated with slight reduction in receptor binding. NBI 30545 (18n) was found to have good binding affinity and potent antagonistic activity at the human CRF1 receptor. Moreover, this compound had proper lipophilicity (log D = 2.78) and good solubility in water (>10 mg/mL), and exhibited good plasma and brain exposure when given orally. (C) 2004 Elsevier Ltd. All rights reserved.

DOI：

10.1016/j.bmcl.2004.05.019

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文献信息

The Suzuki–Miyaura Cross-Coupling Reaction of Halogenated Aminopyrazoles: Method Development, Scope, and Mechanism of Dehalogenation Side Reaction

作者：Lukáš Jedinák、Renáta Zátopková、Hana Zemánková、Alena Šustková、Petr Cankař

DOI：10.1021/acs.joc.6b02306

日期：2017.1.6

The efficient Suzuki–Miyaura cross-coupling reaction of halogenated aminopyrazoles and their amides or ureas with a range of aryl, heteroaryl, and styryl boronic acids or esters has been developed. The method allowed incorporation of problematic substrates: aminopyrazoles bearing protected or unprotected pyrazole NH, as well as the free amino or N-amide group. Direct comparison of the chloro, bromo

卤代氨基吡唑及其酰胺或脲与一系列芳基，杂芳基和苯乙烯基硼酸或酯的有效Suzuki-Miyaura交叉偶联反应已得到开发。该方法允许掺入有问题的底物：带有保护或未保护的吡唑NH以及自由氨基或N-酰胺基的氨基吡唑。在Suzuki-Miyaura反应中对氯，溴和碘吡唑的直接比较显示，由于降低了脱卤的倾向，Br和Cl衍生物优于碘吡唑。此外，揭示了影响不希望的脱卤副反应的机理和因素。
[EN] PIPERIDINYLPYRAZOLOPYRIMIDINONES AND THEIR USE<br/>[FR] PIPÉRIDINYLPYRAZOLOPYRIMIDINONES ET LEUR UTILISATION

申请人：BAYER PHARMA AG

公开号：WO2016071216A1

公开（公告）日：2016-05-12

The present application relates to novel substituted piperidinylpyrazolopyrimidinones, to processes for their preparation, the compounds for use alone or in combinations in a method for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of acute and recurrent bleeding in patients with or without underlying hereditary or acquired hemostatic disorders, wherein the bleeding is associated with a disease or medical intervention selected from the group consisting of heavy menstrual bleeding, postpartum hemorrhage, hemorrhagic shock, hemorrhagic cystitis, gastrointestinal hemorrhage, trauma, surgery, transplantation, stroke, liver diseases, hereditary angioedema, nosebleed, and synovitis and cartilage damage following hemarthrosis.

本申请涉及新型取代哌啶基吡唑吡嘧啶酮，以及它们的制备方法，这些化合物可单独或组合使用于治疗和/或预防疾病的方法中，特别是用于治疗和/或预防患有或不患有基础遗传或获得性止血障碍的患者的急性和复发性出血，其中出血与从重经期出血、产后出血、出血性休克、出血性膀胱炎、胃肠道出血、创伤、手术、移植、中风、肝脏疾病、遗传性血管性水肿、鼻血、以及血液积聚后的滑膜炎和软骨损伤等一组疾病或医疗干预有关。
Pyrazole-3(5)-diazonium salts in the synthesis of novel pyrazolo[5,1-c][1,2,4]triazines

作者：Kh. S. Shikhaliev、V. V. Didenko、V. A. Voronkova、D. V. Kryl’skii

DOI：10.1007/s11172-009-0132-1

日期：2009.5

Coupling of pyrazole-3(5)-diazonium salts with cyclic 1,3-dicarbonyl (active methylene) compounds followed by cyclocondensation of the resulting hetarylhydrazones gave novel pyrazolo[5,1-c][1,2,4]triazines.

将吡唑-3(5)-重氮盐与环状1,3-二羰基（活性亚甲基）化合物偶联，然后将所得杂芳基腙环缩合，得到新型吡唑并[5,1-c][1,2,4]三嗪。
Piperidinylpyrazolopyrimidinones and their use

申请人：BAYER PHARMA AKTIENGESELLSCHAFT

公开号：US10118930B2

公开（公告）日：2018-11-06

The present application relates to novel substituted piperidinylpyrazolopyrimidinones, to processes for their preparation, the compounds for use alone or in combinations in a method for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of acute and recurrent bleeding in patients with or without underlying hereditary or acquired hemostatic disorders, wherein the bleeding is associated with a disease or medical intervention selected from the group consisting of heavy menstrual bleeding, postpartum hemorrhage, hemorrhagic shock, hemorrhagic cystitis, gastrointestinal hemorrhage, trauma, surgery, transplantation, stroke, liver diseases, hereditary angioedema, nosebleed, and synovitis and cartilage damage following hemarthrosis.

本申请涉及新型取代的哌啶基吡唑嘧啶酮、其制备工艺、化合物在治疗和/或预防疾病的方法中的单独使用或组合使用，特别是用于治疗和/或预防有或没有潜在遗传性或获得性止血障碍的患者的急性和复发性出血、其中，出血与疾病或医疗干预有关，这些疾病或医疗干预选自月经大量出血、产后出血、失血性休克、出血性膀胱炎、胃肠道出血、创伤、手术、移植、中风、肝脏疾病、遗传性血管性水肿、鼻出血以及血汗管病后的滑膜炎和软骨损伤组成的组。
Study of regioselectivity of reactions between 3(5)-aminopyrazoles and 2-acetylcycloalkanones

作者：A. A. Petrov、A. N. Kasatochkin、E. E. Emelina

DOI：10.1134/s1070428012080131

日期：2012.8

Regioselectivity was examined of reactions between nine 3(5)-aminopyrazoles and 2-acetylcyclopentanone and 2-acetylcyclohexanone under various conditions. A series of cyclopenta[e]pyrazolo-[1,5-a]pyrimidines was obtained. The highest regioselectivity of the reaction was observed in alcohol at 20A degrees C in the presence of a catalytic quantity of trifl uoroacetic acid. The regiostructure of compounds was established by H-1 and C-13 NMR spectroscopy.

4-(2-甲氧基苯)-3-甲基-1H-吡唑-5-胺 | 895010-58-9

分子结构分类

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安全信息

SDS

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