ContaminantDB: Pemirolast potassium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:50:51 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019129

Identification

Common Name

Pemirolast potassium

Class

Small Molecule

Description

Not Available

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alamast	Kegg
Alegysal	Kegg
Pemilaston	Kegg
9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one	MeSH
Pemirolast	MeSH
Pemirolast potassium salt	MeSH
9-TBX	MeSH

Chemical Formula

C₁₀H₇KN₆O

Average Molecular Mass

266.305 g/mol

Monoisotopic Mass

266.032 g/mol

CAS Registry Number

100299-08-9

IUPAC Name

potassium 5-{9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide

Traditional Name

potassium 5-{9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide

SMILES

[K+].CC1=CC=CN2C(=O)C(=CN=C12)C1=NN=N[N-]1

InChI Identifier

InChI=1S/C10H7N6O.K/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;/h2-5H,1H3;/q-1;+1

InChI Key

NMMVKSMGBDRONO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Methylpyridine
Pyrimidone
Pyridine
Pyrimidine
Azole
Heteroaromatic compound
Tetrazole
Lactam
Azacycle
Organic alkali metal salt
Organic nitrogen compound
Organic zwitterion
Organic salt
Organic potassium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.02 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.24	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.09 m³·mol⁻¹	ChemAxon
Polarizability	21.48 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	splash10-01b9-0190000000-3bf0477858b56b7f59c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0190000000-fb89d8b98ff6c27a9bea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-4960000000-9923f403a284ce08e3ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-80750d38b17e1ce7a22a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-0404b84d610f719e40fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy0-1490000000-7f37d5f63b323a346b71	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

DBSALT000925

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

57696

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

Pemirolast potassium (CHEM019129)

Structure for CHEM019129: Pemirolast potassium