ContaminantDB: Pyrilamine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:30:34 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016405

Identification

Common Name

Pyrilamine maleate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pymafed	Kegg
(2Z)-But-2-enedioate; N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine	Generator
(Z)-But-2-enedioate;n'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-n'-pyridin-2-ylethane-1,2-diamine	Generator
Anthisan	MeSH
Boots brand OF mepyramine maleate	MeSH
Boots bite and sting relief	MeSH
Kriptin	MeSH
Mepyramine	MeSH
Pyranisamine	MeSH
Pyrilamine maleate	MeSH
Maleate, mepyramine	MeSH
Maleate, pyrilamine	MeSH
Mepyramine maleate	MeSH
Pyrilamine	MeSH
PYRILAMINE maleic acid	Generator
(2Z)-But-2-enedioate
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

Chemical Formula

C₂₁H₂₇N₃O₅

Average Molecular Mass

401.463 g/mol

Monoisotopic Mass

401.195 g/mol

CAS Registry Number

59-33-6

IUPAC Name

(2Z)-but-2-enedioic acid; N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

Traditional Name

maleic acid; mepyramine

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1

InChI Identifier

InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

JXYWFNAQESKDNC-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
Phenoxy compound
Anisole
Phenol ether
Dialkylarylamine
Methoxybenzene
Alkyl aryl ether
Aminopyridine
Dicarboxylic acid or derivatives
Pyridine
Unsaturated fatty acid
Imidolactam
Fatty acid
Fatty acyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen 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	0.78 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.04	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	28.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	33.07 Å³	ChemAxon
Number of Rings	2	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	splash10-00di-4911100000-dd50c2aca87d2ff1b85a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-5911100000-be5d0fb8906a57073e41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-1ccbbbe4969d81dd0d6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000900000-1ccbbbe4969d81dd0d6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000900000-1ccbbbe4969d81dd0d6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-4af02ee321effaccfdf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-4af02ee321effaccfdf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000900000-4af02ee321effaccfdf0	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

DBSALT001405

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

5284451

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

Pyrilamine maleate (CHEM016405)

Structure for CHEM016405: Pyrilamine maleate