ContaminantDB: Azelastine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:25:30 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018658

Identification

Common Name

Azelastine hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of azelastine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride	ChEBI
Azelastina	ChEBI
Azelastine	ChEBI
Azelastine HCL	ChEBI
Azelastinum	ChEBI
Astelin	Kegg
4-((4-Chlorophenyl)methyl)-2- (hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)- phthalazinone HCL	MeSH
4-(p-Chlorobenzyl)-2-(N-methylperhydroazepinyl-(4))-1-(2H)-phthalazinone	MeSH
Afluon	MeSH
Corifina	MeSH
Optilast	MeSH
Optivar	MeSH
Allergodil	MeSH
Azeptin	MeSH
Rhinolast	MeSH
Vividrin akut azelastin	MeSH
Loxin	MeSH
Mann brand OF azelastine hydrochloride	MeSH
Dagra brand OF azelastine hydrochloride	MeSH
muro Brand OF azelastine	MeSH
Orion brand OF azelastine hydrochloride	MeSH
Viatris brand OF azelastine hydrochloride	MeSH
Wallace brand OF azelastine hydrochloride	MeSH
Bayer brand OF azelastine hydrochloride	MeSH
Sanfer brand OF azelastine hydrochloride	MeSH
ASTA medica brand OF azelastine hydrochloride	MeSH

Chemical Formula

C₂₂H₂₅Cl₂N₃O

Average Molecular Mass

418.359 g/mol

Monoisotopic Mass

417.137 g/mol

CAS Registry Number

79307-93-0

IUPAC Name

4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one hydrochloride

Traditional Name

azelastine hydrochloride

SMILES

Cl.CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H

InChI Key

YEJAJYAHJQIWNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Azepane
Chlorobenzene
Halobenzene
Pyridazinone
Monocyclic benzene moiety
Aryl chloride
Benzenoid
Pyridazine
Aryl halide
Heteroaromatic compound
Lactam
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Hydrochloride
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:2951 )

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	0.0092 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.52 m³·mol⁻¹	ChemAxon
Polarizability	42.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-3796000000-f55fabdbc15d6e7a97cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-f4488f49caae0547a6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000900000-f4488f49caae0547a6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000900000-f4488f49caae0547a6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-6fe395b8117b36c6e57a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-6fe395b8117b36c6e57a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000900000-6fe395b8117b36c6e57a	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

DBSALT000013

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

Azelastine

Chemspider ID

Not Available

ChEBI ID

2951

PubChem Compound ID

54360

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

Azelastine hydrochloride (CHEM018658)

Structure for CHEM018658: Azelastine hydrochloride