ContaminantDB: Flupirtine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:31 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018539

Identification

Common Name

Flupirtine maleate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Flupirtine maleic acid	Generator
Ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate	MeSH
Flupirtine maleate (1:1)	MeSH
Flupirtine	MeSH
Katadolon	MeSH
Flupirtin maleate	MeSH
D-9998Flupirtine maleate	ChEMBL
W-2964m	ChEMBL
D-9998Flupirtine maleic acid	Generator
(2Z)-But-2-enedioate
N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1,6-dihydropyridin-3-yl)ethoxycarboximidate
(2Z)-But-2-enedioate; N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1,6-dihydropyridin-3-yl)ethoxycarboximidate	Generator

Chemical Formula

C₁₉H₂₁FN₄O₆

Average Molecular Mass

420.397 g/mol

Monoisotopic Mass

420.145 g/mol

CAS Registry Number

75507-68-5

IUPAC Name

(2Z)-but-2-enedioic acid; N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1,6-dihydropyridin-3-yl)ethoxycarboximidic acid

Traditional Name

N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1H-pyridin-3-yl)ethoxycarboximidic acid; maleic acid

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.CCOC(O)=NC1=C(N)NC(C=C1)=NCC1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

DPYIXBFZUMCMJM-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

2-benzylaminopyridines

Alternative Parents

Substituents

2-benzylaminopyridine
Aminopyridine
Fluorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Aryl fluoride
Aryl halide
Dicarboxylic acid or derivatives
Pyridine
Unsaturated fatty acid
Imidolactam
Fatty acid
Fatty acyl
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Secondary amine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.035 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.92 m³·mol⁻¹	ChemAxon
Polarizability	31.55 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	splash10-00di-0000900000-c342e06477ba1f9e07f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-c342e06477ba1f9e07f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-c342e06477ba1f9e07f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-665427a3bf8535eecfc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-665427a3bf8535eecfc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000900000-665427a3bf8535eecfc1	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

DBSALT000912

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

6435335

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

Flupirtine maleate (CHEM018539)

Structure for CHEM018539: Flupirtine maleate