CAS 53464-72-5|TMB-8|8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate|8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride|8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride|3,4,5-TR...

基本信息

化学结构

分子式

C₂₂H₃₈ClNO₅

分子量

431.99382

精确质量

431.243851

电荷

InChI

InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H

InChIKey

KFJZVXKPPQIYCG-UHFFFAOYSA-N

Canonic Smiles

CCN(CCCCCCCCOC(=O)c1cc(OC)c(c(c1)OC)OC)CC.Cl

Isomeric Smiles

Cl.CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

1.1102437

LogD (pH = 7.4)

1.7671113

Log P

4.5915666

摩尔折射率

112.9032

极化性

44.087944

极化表面积

57.23

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

TMB-88-(Diethylamino)octyl-3,4,5-trimethoxybenzoate3,4,5-TRIMETHOXYBENZOIC ACID 8-(DIETHYLAMINO) OCTYL ESTER HYDROCHLORIDETMB 8 hydrochlorideTMB-8 · HCl3,4,5-三甲氧基苯甲酸(8-二乙氨基正辛基)酯盐酸盐8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride3,4,5-Trimethoxybenzoic Acid 8-(Diethylamino)octyl Ester, Hydrochloride

IUPAC传统名

8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride

IUPAC标准名

8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride

名称和标识

数据登录号

CAS号

53464-72-5

Beilstein号

5466611

EC号

258-574-5