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59-66-5 分子结构
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N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

ChemBase编号:698
分子式:C4H6N4O3S2
平均质量:222.24544
单一同位素质量:221.98813207
SMILES和InChIs

SMILES:
S(=O)(=O)(N)c1sc(NC(=O)C)nn1
Canonical SMILES:
CC(=O)Nc1nnc(s1)S(=O)(=O)N
InChI:
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKey:
BZKPWHYZMXOIDC-UHFFFAOYSA-N

引用这个纪录

CBID:698 http://www.chembase.cn/molecule-698.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
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
IUPAC传统名
acetazolamide
商标名
Acetamox
Acetazolam
Ak-Zol
Apo-Acetazolamide
Atenezol
Cidamex
Dazamide
Defiltran
Dehydratin
Diacarb
Diakarb
Diamox
Diamox Sequels
Didoc
Diluran
Diuramid
Diureticum-Holzinger
Diuriwas
Diutazol
Donmox
Duiramid
Edemox
Eumicton
Fonurit
Glaupax
Glupax
Natrionex
Nephramid
Nephramide
Phonurit
Sk-Acetazolamide
Storzolamide
Vetamox
别名
乙酰唑胺
2-ACETAMINO-1,3,4-THIADIAZOLE-5-SULFONAMIDE
N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
Acetazolamide
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
Acetamidothiadiazolesulfonamide
Acetazolamid
Acetazolamide Sodium
Acetazolamine
Acetazoleamide
Acetozalamide
Carbonic Anhydrase Inhibitor 6063
Acetazolamide
N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl]acetamide
5-Acetamido-1,3,4-thiadiazole-2-sulfonamide
N-(5-[Aminosulfonyl]-1,3,4-thiadiazol-2-yl)acetamide
N-[5-Aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
Acetamox
Atenezol
Defiltran
Diamox
Didoc
CAS号
59-66-5
EC号
200-440-5
MDL号
MFCD00003105
Beilstein号
212994
默克索引号
1453
PubChem SID
24278144
46504493
160964161
PubChem CID
1986

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 6.9279256  质子受体
质子供体 LogD (pH = 5.5) -1.0535402 
LogD (pH = 7.4) -1.5116225  Log P -1.039467 
摩尔折射率 47.3567 cm3 极化性 17.841074 Å3
极化表面积 115.04 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.39  LOG S -1.9 
溶解度 2.79e+00 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)
溶解度
0.98 mg/mL at 30 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand 查看数据来源
1 M NH4OH: soluble50 mg/mL expand 查看数据来源
DMSO expand 查看数据来源
DMSO: soluble expand 查看数据来源
methanol and ethanol: slightly soluble expand 查看数据来源
外观
powder expand 查看数据来源
White Solid expand 查看数据来源
熔点
249 - 251°C expand 查看数据来源
258-259 expand 查看数据来源
270-275°C expand 查看数据来源
ca 255°C dec. expand 查看数据来源
疏水性(logP)
-0.26 [HANSCH,C ET AL. (1995)] expand 查看数据来源
-1.922 expand 查看数据来源
pKa
7.2 expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
Room Temperature (15-30°C), Desiccate expand 查看数据来源
RTECS编号
AC8225000 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
刺激性(Irritant) 刺激性(Irritant) (Xi) 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
德国WGK号
2 expand 查看数据来源
危险公开号
36/38 expand 查看数据来源
61 expand 查看数据来源
R:36/37/38 expand 查看数据来源
安全公开号
26 expand 查看数据来源
53-36-45 expand 查看数据来源
S:20-25-26-37/39 expand 查看数据来源
TSCA收录
expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H315-H319 expand 查看数据来源
H360-H303 expand 查看数据来源
GHS警示性声明
P281-P201-P312-P308+P313-P405-P501A expand 查看数据来源
P305 + P351 + P338 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
相关基因信息
human ... CA1(759), CA12(771), CA14(23632), CA2(760), CA3(761), CA5A(763), CA5B(11238), CA9(768)mouse ... Car13(71934), Car5a(12352)rat ... Car2(54231), Car4(29242) expand 查看数据来源
纯度
≥99% expand 查看数据来源
95% expand 查看数据来源
99% expand 查看数据来源
质检报告
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

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals -  05212363 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals -  02154171 external link
(N-[5-Sulfamoyl-1,3,4-thiadiazol- 2-yl]acetamide) Crystalline
DrugBank -  DB00819 external link
Item Information
Drug Groups approved
Description One of the carbonic anhydrase inhibitors that is sometimes effective against absence seizures. It is sometimes useful also as an adjunct in the treatment of tonic-clonic, myoclonic, and atonic seizures, particularly in women whose seizures occur or are exacerbated at specific times in the menstrual cycle. However, its usefulness is transient often because of rapid development of tolerance. Its antiepileptic effect may be due to its inhibitory effect on brain carbonic anhydrase, which leads to an increased transneuronal chloride gradient, increased chloride current, and increased inhibition. (From Smith and Reynard, Textbook of Pharmacology, 1991, p337)
Indication For adjunctive treatment of: edema due to congestive heart failure; drug-induced edema; centrencephalic epilepsies; chronic simple (open-angle) glaucoma
Pharmacology Acetazolamide is a potent carbonic anhydrase inhibitor, effective in the control of fluid secretion, in the treatment of certain convulsive disorders and in the promotion of diuresis in instances of abnormal fluid retention. Acetazolamide is not a mercurial diuretic. Rather, it is a nonbacteriostatic sulfonamide possessing a chemical structure and pharmacological activity distinctly different from the bacteriostatic sulfonamides.
Affected Organisms
Humans and other mammals
Half Life 3 to 9 hours
Protein Binding 98%
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  A6011 external link
Application
Carbonic anhydrase inhibitor; increases cerebral blood flow.
Biochem/physiol Actions
Inhibits water permeability of membranes by interacting with aquaporins1,2
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A6011.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals -  A161500 external link
Carbonic anhydrase inhibitor. Diuretic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Vitale, R., et al.: J. Med. Chem., 52, 5990 (2009)
  • Bell, H., et al.: Am. J. Physiol., 297, R370 (2009)
  • Maresca, A., et al.: Bioorg. Med. Chem. Lett., 19, 4929 (2009)
  • Liu, Y., et al.: Anal. Bioanal. Chem., 395, 591 (2009)
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专利

专利

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