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7554-65-6 分子结构
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4-methyl-1H-pyrazole

ChemBase编号:1083
分子式:C4H6N2
平均质量:82.10384
单一同位素质量:82.0530982
SMILES和InChIs

SMILES:
[nH]1ncc(c1)C
Canonical SMILES:
Cc1c[nH]nc1
InChI:
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
InChIKey:
RIKMMFOAQPJVMX-UHFFFAOYSA-N

引用这个纪录

CBID:1083 http://www.chembase.cn/molecule-1083.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
4-methyl-1H-pyrazole
IUPAC传统名
fomepizole
商标名
Antizol
别名
4-甲基吡唑
4-甲基吡唑
甲吡唑
Fomepizole
4-Methyl-1H-pyrazole
4-methylpyrazole
Fomepizol [INN-Spanish]
Fomepizole [USAN:INN]
Fomepizolum [INN-Latin]
Fomepizole
Fomepizole
4-METHYLPYRAZOLE
4-Methyl-1H-pyrazole
CAS号
7554-65-6
EC号
231-445-0
MDL号
MFCD00005245
Beilstein号
105204
默克索引号
144216
PubChem SID
24885875
46508566
160964546
24853343
PubChem CID
3406
CHEBI ID
5141
ATC码
V03AB34
CHEMBL
1308
Chemspider ID
3289
DrugBank ID
DB01213
KEGG ID
D00707
美国药典/FDA物质标识码
83LCM6L2BY
维基百科标题
Fomepizole

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 15.820059  质子受体
质子供体 LogD (pH = 5.5) 0.7906679 
LogD (pH = 7.4) 0.7908489  Log P 0.7908512 
摩尔折射率 24.7866 cm3 极化性 8.897982 Å3
极化表面积 28.68 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.41  LOG S 0.83 
溶解度 5.59e+02 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
熔点
13°C expand 查看数据来源
沸点
204-207 °C (97,3 kPa) expand 查看数据来源
204-207°C expand 查看数据来源
99-100 °C/6 mmHg(lit.) expand 查看数据来源
闪点
204.8 °F expand 查看数据来源
96 °C expand 查看数据来源
96.0 °C expand 查看数据来源
96°C(204°F) expand 查看数据来源
密度
0.99 g/cm3 expand 查看数据来源
0.99 g/ml expand 查看数据来源
0.993 g/mL at 25 °C(lit.) expand 查看数据来源
1.018 expand 查看数据来源
折射率
1.4945 expand 查看数据来源
n20/D 1.495 expand 查看数据来源
n20/D 1.495(lit.) expand 查看数据来源
疏水性(logP)
0.51 expand 查看数据来源
0.9 expand 查看数据来源
保存条件
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
Hygroscopic expand 查看数据来源
IRRITANT expand 查看数据来源
RTECS编号
UQ7350000 expand 查看数据来源
欧盟危险性物质标志
X expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
22-36/37/38 expand 查看数据来源
R:22-36/37/38 expand 查看数据来源
安全公开号
26-36 expand 查看数据来源
26-36/37 expand 查看数据来源
S:25-26-36/37/39 expand 查看数据来源
TSCA收录
false expand 查看数据来源
expand 查看数据来源
GHS危险品标识
GHS06 expand 查看数据来源
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H301-H315-H319-H335 expand 查看数据来源
H302-H315-H319-H335 expand 查看数据来源
GHS警示性声明
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand 查看数据来源
P261-P305 + P351 + P338 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
相关基因信息
human ... ADH1A(124), ADH1B(125), ADH1C(126) expand 查看数据来源
纯度
≥97.0% (GC) expand 查看数据来源
95% expand 查看数据来源
97% expand 查看数据来源
97+% expand 查看数据来源
98% expand 查看数据来源
99% expand 查看数据来源
级别
purum expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C4H6N2 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals -  02155648 external link
Free Base 1 ml = approx. 0.99 g
DrugBank -  DB01213 external link
Item Information
Drug Groups approved
Description Fomepizole is used as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. Fomepizole is a competitive inhibitor of alcohol dehydrogenase, the enzyme that catalyzes the initial steps in the metabolism of ethylene glycol and methanol to their toxic metabolites.
Indication Antizol is indicated as an antidote for ethylene glycol (such as antifreeze) or methanol poisoning, or for use in suspected ethylene glycol or methanol ingestion, either alone or in combination with hemodialysis
Pharmacology Fomepizole is a competitive inhibitor of alcohol dehydrogenase, the enzyme that catalyzes the initial steps in the metabolism of ethylene glycol and methanol to their toxic metabolites. Ethylene glycol is first metabolized to glycoaldehyde which then undergoes further oxidation to glycolate, glyoxylate, and oxalate. It is glycolate and oxalate that are primarily responsible for the metabolic acidosis and renal damage that are seen in ethylene glycol poisoning. {01}{03} Methanol is first metabolized to formaldehyde and then undergoes subsequent oxidation via formaldehyde dehydrogenase to become formic acid. It is formic acid that is primarily responsible for the metabolic acidosis and visual disturbances that are associated with methanol poisoning.
Toxicity Headache, nausea, dizziness
Affected Organisms
Humans and other mammals
Biotransformation Primarily hepaticm the primary metabolite is 4-carboxypyrazole (approximately 80 to 85% of an administered dose). Other metabolites include 4-hydroxymethylpyrazole and the N -glucuronide conjugates of 4-carboxypyrazole and 4-hydroxymethylpyrazole.
Absorption Rapid and complete
Half Life The plasma half-life of Antizol varies with dose, even in patients with normal renal function, and has not been calculated.
Elimination In healthy volunteers, only 1-3.5% of the administered dose of Antizol? (7-20 mg/kg oral and IV) was excreted unchanged in the urine, indicating that metabolism is the major route of elimination. In humans, the primary metabolite of Antizol? is 4-carboxypyrazole (approximately 80-85% of administered dose), which is excreted in the urine. The metabolites of Antizol? are excreted renally.
Distribution * 0.6 to 1.02 L/kg
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  M9888 external link
Application
甲醇和乙二醇中毒的有效解毒剂。
Biochem/physiol Actions
醇脱氢酶抑制剂
Sigma Aldrich -  222569 external link
Application
甲醇和乙二醇中毒的有效解毒剂。
醇脱氢酶抑制剂。1
Biochem/physiol Actions
醇脱氢酶抑制剂
包装
1, 5 g in glass bottle
Sigma Aldrich -  69020 external link
Application
甲醇和乙二醇中毒的有效解毒剂。
Biochem/physiol Actions
醇脱氢酶抑制剂
Other Notes
醇脱氢酶抑制剂1

参考文献

参考文献

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专利

专利

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