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74-55-5 分子结构
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2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol

ChemBase编号:214
分子式:C10H24N2O2
平均质量:204.30976
单一同位素质量:204.18377802
SMILES和InChIs

SMILES:
OCC(NCCNC(CC)CO)CC
Canonical SMILES:
CCC(NCCNC(CO)CC)CO
InChI:
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3
InChIKey:
AEUTYOVWOVBAKS-UHFFFAOYSA-N

引用这个纪录

CBID:214 http://www.chembase.cn/molecule-214.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
2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol
IUPAC传统名
ethambutol
商标名
Dadibutol
Diambutol
Etibi
Myambutol
Tibutol
别名
D-Ethambutol
EMB
Etambutol [INN-Spanish]
Etambutolo [DCIT]
Ethambutol dihydrochloride
Ethambutol HCL
Ethambutol Hydrochloride
Ethambutol, racemic mixture
Ethambutolum [INN-Latin]
Aethambutolum
Ethambutol
CAS号
74-55-5
PubChem SID
160963677
PubChem CID
3279

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00330 external link
PubChem 3279 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 14.819909  质子受体
质子供体 LogD (pH = 5.5) -4.4261327 
LogD (pH = 7.4) -2.2525384  Log P -0.059291072 
摩尔折射率 57.888 cm3 极化性 23.439148 Å3
极化表面积 64.52 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.12  LOG S -1.43 
溶解度 7.58e+00 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
-0.3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00330 external link
Item Information
Drug Groups approved
Description An antitubercular agent that inhibits the transfer of mycolic acids into the cell wall of the tubercle bacillus. It may also inhibit the synthesis of spermidine in mycobacteria. The action is usually bactericidal, and the drug can penetrate human cell membranes to exert its lethal effect. (From Smith and Reynard, Textbook of Pharmacology, 1992, p863)
Indication For use, as an adjunct, in the treatment of pulmonary tuberculosis.
Pharmacology Ethambutol is an oral chemotherapeutic agent which is specifically effective against actively growing microorganisms of the genus Mycobacterium, including M. tuberculosis. Ethambutol inhibits RNA synthesis and decreases tubercle bacilli replication. Nearly all strains of M. tuberculosis and M. kansasii as well as a number of strains of MAC are sensitive to ethambutol.
Toxicity The most commonly recognized toxic effect of ethambutol is optic neuropathy, which generally is considered uncommon and reversible in medical literature. Other side effects that have been observed are pruritus, joint pain, gastrointestinal upset, abdominal pain, malaise, headache, dizziness, mental confusion, disorientation, and possible hallucinations.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic. Up to 15% of administered drug is metabolized to inactive metabolites. The main path of metabolism appears to be an initial oxidation of the alcohol to an aldehydic intermediate, followed by conversion to a dicarboxylic acid.
Absorption About 75% to 80% of an orally administered dose of ethambutol is absorbed from the gastrointestinal tract.
Half Life In patients with normal renal function, 3 to 4 hours. In patients with impaired renal function, up to 8 hours.
Protein Binding 20-30%
Elimination During the 24-hour period following oral administration of ethambutol hydrochloride approximately 50 percent of the initial dose is excreted unchanged in the urine, while an additional 8 to 15 percent appears in the form of metabolites. From 20 to 22 percent of the initial dose is excreted in the feces as unchanged drug.
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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