ContaminantDB: 6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:32:16 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044748

Identification

Common Name

6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆N₆O₃

Average Molecular Mass

458.522 g/mol

Monoisotopic Mass

458.207 g/mol

CAS Registry Number

Not Available

IUPAC Name

6-hydroxy-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}-1-[3-(propan-2-yloxy)propyl]-1,2-dihydropyridine-3-carbonitrile

Traditional Name

6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}pyridine-3-carbonitrile

SMILES

CC(C)OCCCN1C(O)=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C(C)=C(C#N)C1=O

InChI Identifier

InChI=1S/C25H26N6O3/c1-17(2)34-15-7-14-31-24(32)22(16-26)18(3)23(25(31)33)30-29-21-12-10-20(11-13-21)28-27-19-8-5-4-6-9-19/h4-6,8-13,17,33H,7,14-15H2,1-3H3

InChI Key

OQGRWUAQMXJPDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
3-pyridinecarbonitrile
Dihydropyridine
Methylpyridine
Hydroxypyridine
Pyridinone
Monocyclic benzene moiety
Hydropyridine
Pyridine
Benzenoid
Heteroaromatic compound
Azo compound
Lactam
Azacycle
Nitrile
Carbonitrile
Ether
Dialkyl ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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

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	0.014 g/L	ALOGPS
logP	5.25	ALOGPS
logP	5.5	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	123 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.17 m³·mol⁻¹	ChemAxon
Polarizability	51.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0412900000-53a760b941482291b914	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vk-4319300000-a2560fbae9256b605761	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9511000000-a75b1decdbc941020ed6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4m-9622300000-1451361666314c19db28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9315200000-dc7864b6c1592d8d48e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9310000000-99b5b34a832094a6b5f6	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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile (CHEM044748)

Structure for CHEM044748: 6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile