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Capobenic acid

Capobenic acid structure

CAS No:
21434-91-3
Formula:
C16H23NO6
Chemical Name:
Capobenic acid
Synonyms:
Hexanoic acid,6-[(3,4,5-trimethoxybenzoyl)amino]-;Hexanoic acid,6-(3,4,5-trimethoxybenzamido)-;6-[(3,4,5-Trimethoxybenzoyl)amino]hexanoic acid;N-(3,4,5-Trimethoxybenzoyl)-ε-aminocaproic acid;3,4,5-Trimethoxybenzoyl-ε-aminocaproic acid;Capobenic acid;ATBAC;TB-ACA;C-Tre;6-(3,4,5-Trimethoxybenzamido)caproic acid;C 3;NSC 230936
Categories:
Active Pharmaceutical Ingredients > Circulatory System Drugs

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Description

Capobenic acid is a member of benzamides.

Capobenic acid Basic Attributes

Molecular Weight：

325.359

Exact Mass：

325.36

EC Number：

244-387-6

UNII：

3R77T835TA

NSC Number：

759126|230936

DSSTox ID：

DTXSID3045695

HScode：

2924299090

Characteristics

PSA：

94.1

XLogP3：

2.47810

Density：

1.166g/cm3

Melting Point：

122 °C

Boiling Point：

472.8ºC at 760 mmHg

Flash Point：

239.7ºC

Refractive Index：

1.518

Toxicity：

LD50 i.p. in rats: 2.5 g/kg (Garzia, 1971)

Collision Cross Section：

176.9 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Capobenic acid Use and Manufacturing

Used as an antianginal medicine and antiarrhythmic medicine. The intraperitoneal injection of LD50 in rats was 2.5 g/kg.

Computed Properties

Molecular Weight:325.36
XLogP3:1.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:10
Exact Mass:325.15253745
Monoisotopic Mass:325.15253745
Topological Polar Surface Area:94.1
Heavy Atom Count:23
Complexity:362
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes