Nixylic acid (CED0000169)

Record Information

Version

1.0

Creation Date

2016-05-22 05:17:35 UTC

Update Date

2026-04-15 16:56:00 UTC

SynCED ID

CED0000169

Secondary Accession Numbers

CHEM018498

Identification

Common Name

Nixylic acid

Class

Small Molecule

Description

Nixylic acid belongs to the pyridinecarboxylic acids and derivatives, a subclass of pyridines and derivatives within the organic compounds. It is an organoheterocyclic compound with the formula C14H14N2O2 and an average molecular weight of 242.28 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nixylate	Generator
2-[(2,3-Dimethylphenyl)amino]pyridine-3-carboxylate	Generator

Chemical Formula

C₁₄H₁₄N₂O₂

Average Molecular Mass

242.278 g/mol

Monoisotopic Mass

242.106 g/mol

CAS Registry Number

4394-05-2

IUPAC Name

2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid

Traditional Name

2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid

SMILES

CC1=C(C)C(NC2=C(C=CC=N2)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C14H14N2O2/c1-9-5-3-7-12(10(9)2)16-13-11(14(17)18)6-4-8-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)

InChI Key

XEQIPELDMSEBJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
O-xylene
Xylene
Aniline or substituted anilines
Aminopyridine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.078 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.28	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	5.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.04 m³·mol⁻¹	ChemAxon
Polarizability	25.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0290000000-86cafd9d8ef226de97f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0930000000-08774664b09a6a027832	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4900000000-e82188adf24dba0242cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-0940000000-294b8061017465b45f1a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-772cf59741fd9ca4c503	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9600000000-0f0b2f78e46d872b24b2	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
640.0 Log mg/kg [360:1100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
No Sources linked to this compound

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.473 Applicability Domain 0.641 Statistical Significance 8.70e-04 Supporting Reference Compounds 201 E-value 6.77288
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.443 Applicability Domain 0.641 Statistical Significance 6.50e-04 Supporting Reference Compounds 57 E-value 5.0602
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.641 Statistical Significance 8.50e-04 Supporting Reference Compounds 136 E-value 6.61718
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.425 Applicability Domain 0.425 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.641 Statistical Significance 7.20e-04 Supporting Reference Compounds 40 E-value 5.60514
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.641 Statistical Significance 2.00e-05 Supporting Reference Compounds 12 E-value 0.155698
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.49 Statistical Significance 4.90e-04 Supporting Reference Compounds 55 E-value 3.81461
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.386 Statistical Significance 0.0038 Supporting Reference Compounds 127 E-value 29.427
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.386 Statistical Significance 0.0267 Supporting Reference Compounds 782 E-value 207.857
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.386 Statistical Significance 0.0365 Supporting Reference Compounds 996 E-value 284.228
Click to view 3D structure	Aldo-keto reductase family 1 member C1	Q04828	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.641 Statistical Significance 6.00e-04 Supporting Reference Compounds 29 E-value 4.67095
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.386 Statistical Significance 0.0017 Supporting Reference Compounds 106 E-value 13.3122
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.641 Statistical Significance 0.0018 Supporting Reference Compounds 49 E-value 14.2464
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.386 Statistical Significance 0.0399 Supporting Reference Compounds 1017 E-value 310.618
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	Q02127	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.705 Statistical Significance 3.50e-04 Supporting Reference Compounds 33 E-value 2.72472
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.705 Statistical Significance 0.0228 Supporting Reference Compounds 553 E-value 177.574
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.367 Statistical Significance 0.0496 Supporting Reference Compounds 967 E-value 385.899
Click to view 3D structure	Cytochrome b-c1 complex subunit Rieske, mitochondrial	G2YM83	Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.386 Statistical Significance 0.0021 Supporting Reference Compounds 82 E-value 16.4262
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.367 Statistical Significance 0.0452 Supporting Reference Compounds 735 E-value 351.956
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.367 Statistical Significance 0.0519 Supporting Reference Compounds 811 E-value 404.427
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.367 Statistical Significance 0.0714 Supporting Reference Compounds 1157 E-value 555.921
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.367 Statistical Significance 0.0603 Supporting Reference Compounds 1029 E-value 469.197
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.367 Statistical Significance 0.048 Supporting Reference Compounds 714 E-value 374.066
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.367 Statistical Significance 0.033 Supporting Reference Compounds 505 E-value 256.669