ContaminantDB: Pirinixic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:24:55 UTC

Update Date

2016-11-09 01:15:21 UTC

Accession Number

CHEM016260

Identification

Common Name

Pirinixic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid	ChEBI
(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid	ChEBI
WY-14,643	ChEBI
((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetate	Generator
(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetate	Generator
Pirinixate	Generator
Wyeth-14643	MeSH
4-Chloro-6-(2,3-xylidinyl)-2-pyrimidinylthioacetic acid	MeSH
Wyeth 14,643	MeSH
4-Chloro-6-(2,3-dimethylphenyl)amino-2-pyrimidinylthioacetic acid	MeSH
CXPTA	MeSH

Chemical Formula

C₁₄H₁₄ClN₃O₂S

Average Molecular Mass

323.798 g/mol

Monoisotopic Mass

323.050 g/mol

CAS Registry Number

50892-23-4

IUPAC Name

2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid

Traditional Name

pirinixic acid

SMILES

CC1=C(C)C(NC2=CC(Cl)=NC(SCC(O)=O)=N2)=CC=C1

InChI Identifier

InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChI Key

SZRPDCCEHVWOJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
O-xylene
Xylene
Halopyrimidine
Alkylarylthioether
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Hydropyrimidine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Organoheterocyclic compound
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aryl sulfide (CHEBI:32509 )
organochlorine compound (CHEBI:32509 )
pyrimidines (CHEBI:32509 )

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	0.009 g/L	ALOGPS
logP	3.79	ALOGPS
logP	4.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.41 m³·mol⁻¹	ChemAxon
Polarizability	32.07 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ec-3493000000-41254128b0b7ef61359c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0009000000-df13940b64a70e0a054d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-056r-0096000000-88655a739725484f17b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-066r-1890000000-3dc38262a79bb0463bdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-016r-0090000000-e388fdded8fee3046fb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-004i-0090000000-f25a19c3657003477bb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014i-1890000000-ada3fdf4b422026e5df1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0090000000-0025e33da6dcfaed522a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a6r-3900000000-521a86a7cd0cae1d9f42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-2910000000-00be1de0db00823c1a6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-9420000000-68e10eaa7084fe7f1969	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-9200000000-fb6a4e0504435974590c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-9100000000-653134d04ba0e80c24b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00or-5490000000-d634a5d35d085f2f2162	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-2910000000-9ae6557c22832904a69b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-056r-0096000000-beaab42afa1799ec466c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4139000000-505b4b418d99c593c3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gl-3394000000-ac6924800564aa944ddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6940000000-f079a5859fa416b10a4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0098000000-53eb02de2a49fde45996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9262000000-37ae087fb61042ad74fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-5940000000-62e944b3e06fefb81efc	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0256601

FooDB ID

FDB001402

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000099

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Pirinixic_Acid

Chemspider ID

5492

ChEBI ID

32509

PubChem Compound ID

Not Available

Kegg Compound ID

C15617

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pirinixic acid (CHEM016260)

Structure for CHEM016260: Pirinixic acid