ピラゾール
Pyrazole
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
288-13-1- 標準SMILES
c1cn[nH]c1- InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N- 分子式
- C3H4N2
- 平均分子量
- 68.08 g/mol
- 単同位体質量
- 68.03744813
概要
1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
名称と識別子
- 優先名称
- Pyrazole
- IUPAC
- 1H-pyrazole
- 現地名
- ピラゾール
- 英語名
- Pyrazole
- 分子式
- C3H4N2
- 分子量
- 68.08
名称と別名
pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183
名称をさらに表示
ピラゾール1H-ピラゾール1,2-ジアゾールピラゾルピラゾ-ル1H-ピラゾール, 98%ピラゾール標準品Pyrrazoleα-yrromonazolePyrazole, pure, 98%Ryrazole1,2-DIAZOL
DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ
データベース識別子
- CAS
288-13-1- PubChem CID
- 1048
- DTXSID
DTXSID2059774- ChEMBL
CHEMBL15967- ChEBI
CHEBI:17241- UNII
- 3QD5KJZ7ZJ
- EC Number
- 206-017-1
- Nikkaji
- J5.452F
物性
構造計算による物性補完中
- XLogP
- 0.3
- 極性表面積
- 28.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 28.1
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Pyrazoles
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP0.13
Vapor Pressure1.19 [mmHg]
Physical Description
Liquid
Solid with an odor like pyridine; [Merck Index] Colorless crystalline solid; [Sigma-Aldrich MSDS]
Dissociation Constants2.48 (at 25 °C)
Collision Cross Section125.47 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
物理化学的性質
- 融点
- 67 · 67-70 °C (lit.)
- 沸点
- 186 · 186-188 °C (lit.)
- 比重(密度)
- 1.4088 · 1.4088 (rough estimate)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 265) of reports.
Danger
H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 265 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1H-Pyrazole
1H-Pyrazole is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23403
Pyrazole: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Equivocal evidence of teratogenicity in mice; Teratogenic effects observed in intraperitoneal study of rats (route of administration not relevant to humans); [REPROTOX] Causes zonal hepatitis and coma in oral lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; Teratogenicity observed in rats; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (98.9%)
毒性情報
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
化学と産業
薬理情報
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
用途と製造
UsesUsed as a chelating agent and in organic synthesis; [Merck Index]
U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesEtching agent
Industry UsesOther
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1H-Pyrazole: ACTIVE
応用分野
解説ピラゾール,無色の針状または柱状の結晶．ピリジン同様の臭気をもつ．融点70 ℃，沸点186～188 ℃．d994 1.0012．pKa 2.5．水，エタノール，エーテル，ベンゼンに可溶．きわめて弱い塩基である．パラジウムで接触還元すればピラゾリンになる．森北出版「化学辞典（第2版）
用途活性を生かして鎮痛剤、抗炎症剤、解熱剤、不整脈治療剤、精神安定剤、筋弛緩剤、精神刺激剤、抗けいれん剤、モノアミン酸化酵素阻害剤、抗糖尿病薬、抗菌剤や染毛剤などに使用されている。
使用Pyrazole is used in organic synthesis and asa chelating agent.
一般的な説明Pyrazine is a heterocyclic crystalline aromatic compound with a five-membered ring containing three carbon atoms and two nitrogen atoms. It is a symmetricdiazine.
調製方法
純化方法Crystallise pyrazole from pet ether, cyclohexane, or water. Its solubility in H2O at 9.6o is 2.7moles/L, and at 24.8o it is 19.4moles/L; in cyclohexane at 31.8o it is 0.577moles/L, and at 56.2o it is 5.86moles/L; and in benzene at 5.2o it is 0.31moles/L, and at 46.5o it is 16.8moles/1000mL. [Barszcz et al. J Chem Soc, Dalton Trans 2025 1986, Beilstein 23 H 39, 23 I 15, 23 II 33, 23 III/IV 550, 23/4 V 122.]
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