CAS 65-28-1|3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; methanesulfonic acid|Regitine|Phentolamine mesilate|phentolamine mesylate|2-(N-[m-Hydroxyphenyl]-p-toluidinomethyl)im...

基本信息

化学结构

分子式

C₁₈H₂₃N₃O₄S

分子量

377.45792

精确质量

377.14092723

电荷

InChI

InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)

InChIKey

OGIYDFVHFQEFKQ-UHFFFAOYSA-N

Canonic Smiles

CS(=O)(=O)O.Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1

Isomeric Smiles

c1(N(c2ccc(cc2)C)CC2=NCCN2)cc(ccc1)O.CS(=O)(=O)O

计算属性

JChem

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

极化性

31.93207

极化表面积

47.86

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; methanesulfonic acid

别名

RegitinePhentolamine mesilate2-(N-[m-Hydroxyphenyl]-p-toluidinomethyl)imidazoline2-(N-[m-羟基苯基]-p-甲苯氨基甲基)咪唑啉Phentolamine methanesulfonate salt酚妥拉明甲磺酸盐2-[N-(m-Hydroxyphenyl)-p-toluidinomethyl]imidazoline, MethanesulfonatePhentolamine Methanesulfonate Salt3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)-amino]phenol mesylateREGITINPHENTOLAMINE MESYLATE

IUPAC传统名

phentolamine mesylate methanesulfonic acid; phentolamine

名称和标识

数据登录号

CAS号

EC号

MDL号

PubChem CID