Pyrazole (HCID 1048)

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

XLogP: 0.3
極性表面積: 28.7 Å²
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 · 2 件

Liquid

Solid with an odor like pyridine; [Merck Index] Colorless crystalline solid; [Sigma-Aldrich MSDS]

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)
蒸気圧: 21 Pa · 21Pa at 20℃
屈折率: 1.4203 · 1.4203
闪点: 186 · 186-188°C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム、メタノール
外見: 結晶または結晶性粉末
酸解離定数(Pka): 2.49 · 2.49(at 25℃)
色: 白から黄色
水溶解度: 溶ける
比熱容量: 1.19 J/ · Cp(crystal): 1.19 J/(g·K), at 25℃
Merck: 14 · 14,7960
BRN: 103775 · 103775
InChI: 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
SMILES: c1cn[nH]c1
LogP: 0.33 at · 0.33 at 25℃
CAS データベース: 288 · 288-13-1(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Pyrazole · 1H-Pyrazole(288-13-1)
EPAの化学物質情報: Pyrazole (288-13-1)

化学的性質

化学的特性white to yellow crystals or crystalline powder

化学性质ピラゾール核は3つの炭素原子と2つの窒素原子から構成される5員環ですこの環構造には窒素原子が隣接する特徴的な配置が見られますピラゾールはアルカロイド染料医薬品農薬など多くの重要な化合物の合成に用いられます

安全と法規制

GHS分類

GHS Classification · 5 件

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 · 4 件

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 · 1 件

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.

安全データ

wgk: 1
tsca: TSCA listed
rtecs: UQ4900000
ridadr: 2811
毒性: LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
hs_code: 29331990
risk_code: 22-36/37/38-52-20/21/22
化審法: (5)-5624
hazard_code: Xn
safety_code: 26-36/37-61-37/39-36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

毒性と防護

毒性LD50 1730 mg/kg(ラット，経口)．

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 · 2 件

All Other Chemical Product and Preparation Manufacturing

1H-Pyrazole: ACTIVE

応用分野 · 4 件

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 · 1 件

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.]

上流・下流製品情報

上流原料

3-メチル-1-フェニル-5-ピラゾロン

下流製品

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

補足説明

定義ChEBI: 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.

ピラゾール

基本情報

概要