基本信息
- 标准SMILES
c1cn[nH]c1- InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N- 分子式
- C3H4N2
- 平均分子量
- 68.08 g/mol
- 单同位素质量
- 68.03744813
概述
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.
名称与标识
- 首选名称
- Pyrazole
- IUPAC
- 1H-pyrazole
- 中文名
- 吡唑
- 英文名
- Pyrazole
- 分子式
- C3H4N2
- 分子量
- 68.08
名称与别名
pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183
展开更多名称
吡唑邻二氮杂茂1H-吡唑电子级吡唑吡唑/AR对羟基苯甲吡唑,98%二氮二烯五环吡唑,99%吡唑 100GPyrrazoleα-yrromonazolePyrazole, pure, 98%Ryrazole1,2-DIAZOL
DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ
数据库标识
- CAS
288-13-1- PubChem CID
- 1048
- DTXSID
DTXSID2059774- ChEMBL
CHEMBL15967- ChEBI
CHEBI:17241- UNII
- 3QD5KJZ7ZJ
- EC Number
- 206-017-1
- Nikkaji
- J5.452F
性质
结构计算性质
- XLogP
- 0.3
- 极性表面积
- 28.7 Ų
- 氢键供体
- 1
- 氢键受体
- 1
- 可旋转键
- 0
- 重原子
- 5
- 形式电荷
- 0
- 复杂度
- 28.1
实验与物化性质
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]
物理化学性质
- 熔点
- 67 · 67-70 °C (lit.)
- 沸点
- 186 · 186-188 °C (lit.)
- 密度
- 1.4088 · 1.4088 (rough estimate)
- 蒸气压
- 21 Pa · 21Pa at 20℃
- 折射率
- 1.4203 · 1.4203
- 闪点
- 186 · 186-188°C
- 储存条件
- 30 °C · Store below +30°C.
- 溶解度
- Chloroform, Methanol
- 形态
- Crystals or Crystalline Powder
- 酸度系数(pKa)
- 2.49 · 2.49(at 25℃)
- 颜色
- White to yellow
- 水溶解性
- SOLUBLE
- 比热容
- 1.19 J/ · Cp(crystal): 1.19 J/(g·K), at 25℃
- 敏感性
- Hygroscopic
- 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 数据库
- 288 · 288-13-1(CAS DataBase Reference)
- NIST化学物质信息
- 1 H-Pyrazole · 1H-Pyrazole(288-13-1)
- EPA化学物质信息
- Pyrazole (288-13-1)
化学性质
熔点67-70℃，沸点186-188℃。
安全与法规
GHS分类
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.
危害信息
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%)
毒理信息
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.
安全数据
- wgk
- 1
- tsca
- TSCA listed
- 毒性
- LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
- RTECS号
- UQ4900000
- 包装类别
- III
- 危险等级
- 6.1(b)
- 存储类别
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 安全说明
- 26-36/37-61-37/39-36
- 海关编码
- 29331990
- 危险品标志
- Xn
- 危险性类别
- Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
- 危险类别码
- 22-36/37/38-52-20/21/22
- 危险品运输编号
- 2811
化学与工业
药理信息
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.
用途与制造
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
应用领域
用途吡唑是一种多功能的结构单元，在有机合成中具有广泛的应用。吡唑衍生物因其止痛，消炎，解热，抗心律不齐，镇静，肌肉放松，精神安定，抗惊厥，抑制单胺氧化酶，抗糖尿病和抗菌活性而用于医学。
用途用作制备有机金属化和物的配体。
用途吡唑的衍生物吡唑啉是医药和染料的重要中间体
上下游产品信息
上游原料
下游产品
试剂价格
- HY-76228R · 50 mg
- 吡唑1H-pyrazole (Standard) — 400元
- HY-76228R · 100 mg
- 吡唑1H-pyrazole (Standard) — 600元
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