ContaminantDB: Minaprine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:23:05 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018603

Identification

Common Name

Minaprine dihydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride	ChEBI
4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride	ChEBI
Minaprine dihydrochloride	ChEBI
Minaprine HCL	ChEBI
N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride	ChEBI
3-(Morpholinoethyl)amino-4-methyl-6-phenylpyridazine	MeSH
Cantor	MeSH
Minaprine	MeSH
3-(2-morpholino-ethylamino)-4-Methyl-6-phenyl pyridazine, dihydrochloride	MeSH
MINAPRINE hydrochloride	MeSH

Chemical Formula

C₁₇H₂₄Cl₂N₄O

Average Molecular Mass

371.305 g/mol

Monoisotopic Mass

370.133 g/mol

CAS Registry Number

25953-17-7

IUPAC Name

N-(4-methyl-6-phenyl-2,3-dihydropyridazin-3-ylidene)-2-(morpholin-4-yl)ethan-1-amine dihydrochloride

Traditional Name

N-(4-methyl-6-phenyl-2H-pyridazin-3-ylidene)-2-(morpholin-4-yl)ethanamine dihydrochloride

SMILES

Cl.Cl.CC1=CC(=NNC1=NCCN1CCOCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H

InChI Key

GNUCGROXDZMCJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Monocyclic benzene moiety
Morpholine
Oxazinane
Benzenoid
Imidolactam
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Dialkyl ether
Hydrochloride
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydrochloride (CHEBI:51040 )

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	0.17 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.57	ChemAxon
pKa (Strongest Basic)	6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.72 m³·mol⁻¹	ChemAxon
Polarizability	34.5 Å³	ChemAxon
Number of Rings	3	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	splash10-00di-0009000000-72529756533c6f7d75bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-72529756533c6f7d75bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0009000000-72529756533c6f7d75bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-927baceb9f683adecbae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-927baceb9f683adecbae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-927baceb9f683adecbae	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

DBSALT000305

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

51040

PubChem Compound ID

33254

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

Minaprine dihydrochloride (CHEM018603)

Structure for CHEM018603: Minaprine dihydrochloride