ContaminantDB: Doxazosin mesylate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:14:56 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018428

Identification

Common Name

Doxazosin mesylate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate	ChEBI
Doxazosin mesilate	Kegg
Cardura	Kegg
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonic acid	Generator
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulphonate	Generator
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulphonic acid	Generator
Doxazosin mesilic acid	Generator
Doxazosin mesylic acid	Generator
[4-(4-amino-6,7-Dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulfonate	Generator
[4-(4-amino-6,7-Dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulphonate	Generator
[4-(4-amino-6,7-Dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulphonic acid	Generator
1 (4-amino-6,7-Dimethoxy-2-quinazolinyl)-4-((2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl)piperazine	MeSH
Alter brand OF doxazosin mesylate	MeSH
apo-Doxazosin	MeSH
Doxazomerck	MeSH
Doxazosin-ratiopharm	MeSH
Gen doxazosin	MeSH
Heumann brand OF doxazosin mesylate	MeSH
Merck dura brand OF doxazosin mesylate	MeSH
Pharmagenus brand OF doxazosin mesylate	MeSH
TAD brand OF doxazosin mesylate	MeSH
Betapharm brand OF doxazosin mesylate	MeSH
ratio-Doxazosin	MeSH
Doxa-puren	MeSH
Doxamax	MeSH
Doxazosin apogepha	MeSH
Doxazosin findusfit	MeSH
Doxazosina geminis	MeSH
Geminis brand OF doxazosin mesylate	MeSH
Jutalar	MeSH
Kade brand OF doxazosin mesylate	MeSH
Linden brand OF doxazosin mesylate	MeSH
MTW Doxazosin	MeSH
neo, Carduran	MeSH
Wörwag brand OF doxazosin mesylate	MeSH
Alfamedin	MeSH
Apogepha brand OF doxazosin mesylate	MeSH
Carduran	MeSH
Doxazosin klast	MeSH
Doxazosin ratiopharm	MeSH
Doxazosina normon	MeSH
Q Pharm brand OF doxazosin mesylate	MeSH
Uriduct	MeSH
CT Arzneimittel brand OF doxazosin mesylate	MeSH
Aliud brand OF doxazosin mesylate	MeSH
AstraZeneca brand OF doxazosin mesylate	MeSH
Ciclum brand OF doxazosin mesylate	MeSH
Diblocin	MeSH
Doxa puren	MeSH
Doxazosin mesylate	MeSH
Doxazosin monohydrochloride	MeSH
Doxazosin wolff	MeSH
Doxazosina combino pharm	MeSH
Doxazosina pharmagenus	MeSH
Gen-doxazosin	MeSH
Juta brand OF doxazosin mesylate	MeSH
Q-Pharm brand OF doxazosin mesylate	MeSH
apo Doxazosin	MeSH
Apotex brand OF doxazosin mesylate	MeSH
Cinfa brand OF doxazosin mesylate	MeSH
Doxazosin	MeSH
Doxazosin azu	MeSH
Doxazosin beta	MeSH
Doxazosina ratiopharm	MeSH
Hexal brand OF doxazosin mesylate	MeSH
MTW-Doxazosin	MeSH
Mesylate, doxazosin	MeSH
Progandol neo	MeSH
Ratiopharm brand OF doxazosin mesylate	MeSH
Zoxan	MeSH
Doxazosin von CT	MeSH
Cantabria brand OF doxazosin mesylate	MeSH
Carduran neo	MeSH
DoxaUro	MeSH
Doxatensa	MeSH
Doxazosin heumann	MeSH
Doxazosina alter	MeSH
Genpharm brand OF doxazosin mesylate	MeSH
MTW Brand OF doxazosin mesylate	MeSH
Monohydrochloride, doxazosin	MeSH
Novopharm brand OF doxazosin mesylate	MeSH
Pfizer brand OF doxazosin mesylate	MeSH
Ratiopharm, doxazosina	MeSH
CT-Arzneimittel brand OF doxazosin mesylate	MeSH
Esparma brand OF doxazosin mesylate	MeSH
Azupharma brand OF doxazosin mesylate	MeSH
Doxagamma	MeSH
Doxazosin stada	MeSH
Doxazosina cinfa	MeSH
Normon brand OF doxazosin mesylate	MeSH
novo-Doxazosin	MeSH
Solvay brand OF doxazosin mesylate	MeSH
Wolff brand OF doxazosin mesylate	MeSH
FindusFit brand OF doxazosin mesylate	MeSH
Almirall brand OF doxazosin mesylate	MeSH
Alpharma brand OF doxazosin mesylate	MeSH
Cardular	MeSH
combino Brand OF doxazosin mesylate	MeSH
Doxacor	MeSH
Doxazosin al	MeSH
Doxazosin-wolff	MeSH
Doxazosina ur	MeSH
novo Doxazosin	MeSH
Stadapharm brand OF doxazosin	MeSH
ratio Doxazosin	MeSH
CT, Doxazosin von	MeSH
Von CT, doxazosin	MeSH

Chemical Formula

C₂₄H₂₉N₅O₈S

Average Molecular Mass

547.580 g/mol

Monoisotopic Mass

547.174 g/mol

CAS Registry Number

77883-43-3

IUPAC Name

2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-imine; methanesulfonic acid

Traditional Name

doxazosin; methanesulfonic acid

SMILES

CS(O)(=O)=O.COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)

InChI Key

VJECBOKJABCYMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Quinazolinamine
Diazanaphthalene
Benzo-1,4-dioxane
Benzodioxane
Quinazoline
Anisole
Dialkylarylamine
Aminopyrimidine
Alkyl aryl ether
Imidolactam
Benzenoid
Para-dioxin
Pyrimidine
Heteroaromatic compound
Methanesulfonate
Alkanesulfonic acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Primary amine
Organopnictogen compound
Organic oxide
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

methanesulfonate salt (CHEBI:4709 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	5.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	46.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udl-0155900000-281bca9e83ed0e87b840	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0f6y-2396400000-2f02fb08ebb1be5a492e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-7553257bc5fb2284bccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-7553257bc5fb2284bccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000090000-7553257bc5fb2284bccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-9c4f315465aeec925a3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000090000-9c4f315465aeec925a3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000090000-9c4f315465aeec925a3d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001948

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Doxazosin

Chemspider ID

Not Available

ChEBI ID

4709

PubChem Compound ID

62978

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Doxazosin mesylate (CHEM018428)

Structure for CHEM018428: Doxazosin mesylate