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50-60-2 分子结构
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3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol

ChemBase编号:574
分子式:C17H19N3O
平均质量:281.35226
单一同位素质量:281.15281224
SMILES和InChIs

SMILES:
Oc1cc(N(CC2=NCCN2)c2ccc(cc2)C)ccc1
Canonical SMILES:
Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1
InChI:
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
InChIKey:
MRBDMNSDAVCSSF-UHFFFAOYSA-N

引用这个纪录

CBID:574 http://www.chembase.cn/molecule-574.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
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol
3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol
IUPAC传统名
phentolamine
商标名
Phentolamine Mesilate
Phentolamine Mesylate
Phentolamine Mesylate [USAN]
Phentolamine Methanesulfonate
Phentolamine Methanesulphonate
Phentolamine, Methyl Sulfonate
Regitin
Regitin Methanesulphonate
Regitine
Regitine Mesylate
Regitine Methanesulfonate
Regitipe
Rogitine
Phenotolamine
Phentalamine
别名
Phentolamine
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol
3-((4,5-dihydro-1h-imidazol-2-yl)methyl-(4-methylphenyl)-amino)phenol
CAS号
50-60-2
MDL号
MFCD00242985
PubChem SID
46506535
160964037
PubChem CID
5775

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 9.779238  质子受体
质子供体 LogD (pH = 5.5) 0.5305635 
LogD (pH = 7.4) 1.3010917  Log P 2.515108 
摩尔折射率 84.2513 cm3 极化性 31.93207 Å3
极化表面积 47.86 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.91  LOG S -3.02 
溶解度 2.72e-01 g/l 

分子性质

分子性质

理化性质 产品相关信息 生物活性(PubChem)
疏水性(logP)
3.3 expand 查看数据来源
3.809 expand 查看数据来源
纯度
95% expand 查看数据来源
96% expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00692 external link
Item Information
Drug Groups approved
Description A nonselective alpha-adrenergic antagonist. It is used in the treatment of hypertension and hypertensive emergencies, pheochromocytoma, vasospasm of raynaud disease and frostbite, clonidine withdrawal syndrome, impotence, and peripheral vascular disease. [PubChem]
Indication Used as an aid for the diagnosis of pheochromocytoma, and may be administered immediately prior to or during pheochromocytomectomy to prevent or control paroxysmal hypertension resulting from anesthesia, stress, or operative manipulation of the tumor. Phentolamine has also been used to treat hypertensive crisis caused by sympathomimetic amines or catecholamine excess by certain foods or drugs in patients taking MAO inhibitors, or by clonidine withdrawal syndrome. Other indications include the prevention of dermal necrosis and sloughing following IV administration or extravasation of norepinephrine, decrease in impedance to left ventricular ejection and the infarct size in patients with MI associated with left ventricular failure, treatment of erectile dysfunction through self-injection of small doses combined with papaverine hydrochloride into the corpus cavernosum, and as an adjunct to the management of cocaine overdose to reverse coronary vasoconstriction following use of oxygen, benzodiazepines,and nitroglycerin.
Pharmacology Phentolamine is indicated for the control of episodes of hypertension and sweating that occur with a disease called pheochromocytoma. If tachycardia is excessive, it may be necessary to use a beta-blocking agent concomitantly. Phentolamine is a long-acting, adrenergic, alpha-receptor blocking agent which can produce and maintain "chemical sympathectomy" by oral administration. It increases blood flow to the skin, mucosa and abdominal viscera, and lowers both supine and erect blood pressures. It has no effect on the parasympathetic system. Phentolamine works by blocking alpha receptors in certain parts of the body. Alpha receptors are present in the muscle that lines the walls of blood vessels. When the receptors are blocked by Phentolamine, the muscle relaxes and the blood vessels widen. This widening of the blood vessels results in a lowering of blood pressure.
Affected Organisms
Humans and other mammals
Half Life 19 minutes
Elimination 10-13% of the drug is excreted unchanged in urine, and the fate of the remainder of the drug is unknown.
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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