ContaminantDB: Azapropazone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:08:26 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018300

Identification

Common Name

Azapropazone

Class

Small Molecule

Description

A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine	ChEBI
3-Dimethylamino-7-methyl-1,2-(N-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine	ChEBI
5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione	ChEBI
Azapropazon	ChEBI
Azapropazona	ChEBI
Azapropazone	ChEBI
Azapropazonum	ChEBI
Prolixan	Kegg
Tolyprin	MeSH
Dihydrate, apazone	MeSH
Rheumox	MeSH
Wyeth brand OF azapropazone dihydrate	MeSH
Robins brand OF azapropazone dihydrate	MeSH
Dagra brand OF azapropazone dihydrate	MeSH
Du pont brand OF azapropazone dihydrate	MeSH
ASTA medica brand OF azapropazone	MeSH
Apazone dihydrate	MeSH
Apazone	MeSH

Chemical Formula

C₁₆H₂₀N₄O₂

Average Molecular Mass

300.362 g/mol

Monoisotopic Mass

300.159 g/mol

CAS Registry Number

13539-59-8

IUPAC Name

7-(dimethylamino)-12-methyl-4-propyl-2,6,8-triazatricyclo[7.4.0.0²,⁶]trideca-1(9),7,10,12-tetraene-3,5-dione

Traditional Name

azapropazone

SMILES

CCCC1C(=O)N2N(C1=O)C1=C(C=CC(C)=C1)N=C2N(C)C

InChI Identifier

InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3

InChI Key

MPHPHYZQRGLTBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

Aminotriazines

Alternative Parents

Substituents

Amino-1,2,4-triazine
Aminotriazine
Pyrazolidinone
1,3-dicarbonyl compound
Benzenoid
1,2,4-triazine
Pyrazolidine
Carboxylic acid hydrazide
Guanidine
Azacycle
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzotriazines (CHEBI:38010 )

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	0.66 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.38	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.5	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	32.92 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9880000000-aee0a2472f9c7b0e51fa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0019000000-d008e6205114d3ee4d1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2269000000-86ad956f1405e04d0ec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mx-9470000000-6bf1f4f0b2d41dc79962	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-23d7778b5f6c8a64616f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-5190000000-8849261e620235c977ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9810000000-9aec3fa66a52d2c89ef1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-f6545e50a2dea8f75f3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-01fbecd2208f95f01a4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap4-7690000000-02c832b3c781202cab0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-041d9ecdc564cdd5e587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-ac2cbe03e902463109b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9370000000-fabdf7f66abe03ad506d	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

24310

ChEBI ID

38010

PubChem Compound ID

26098

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

Azapropazone (CHEM018300)

Structure for CHEM018300: Azapropazone