ContaminantDB: amezinum

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:01:18 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043533

Identification

Common Name

amezinum

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Supratonin	MeSH
Amezinium methyl sulfate	MeSH
Amezinium triflouoacetate salt (1:1)	MeSH
Regulton	MeSH
Amezinium chloride	MeSH
4-amino-6-Methoxy-1-phenylpyridazinium methylsulfate	MeSH
Amezinium metisulfate	MeSH

Chemical Formula

C₁₁H₁₂N₃O

Average Molecular Mass

202.236 g/mol

Monoisotopic Mass

202.097 g/mol

CAS Registry Number

41658-78-0

IUPAC Name

6-methoxy-1-phenyl-1,4-dihydropyridazin-4-iminium

Traditional Name

6-methoxy-1-phenylpyridazin-4-iminium

SMILES

COC1=CC(=[NH2+])C=NN1C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1

InChI Key

VXROHTDSRBRJLN-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminopyridazines. These are organic compounds containing an amino group attached to a pyridazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Aminopyridazines

Alternative Parents

Substituents

Alkyl aryl ether
Aminopyridazine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azacycle
Ether
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.29 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	2.68	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	10.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.26 m³·mol⁻¹	ChemAxon
Polarizability	21.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-bcc0ab3e4efb54e4b398	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0490000000-26eefb0aea140fa47a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-836a522742c04deaa117	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71927

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

amezinum (CHEM043533)

Structure for CHEM043533: amezinum