ContaminantDB: 3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:38:49 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044873

Identification

Common Name

3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₄H₇Cl₂FN₂O₂

Average Molecular Mass

325.120 g/mol

Monoisotopic Mass

323.987 g/mol

CAS Registry Number

168900-02-5

IUPAC Name

3-(2,4-dichlorophenyl)-6-fluoro-2-hydroxy-3,4-dihydroquinazolin-4-one

Traditional Name

3-(2,4-dichlorophenyl)-6-fluoro-2-hydroxyquinazolin-4-one

SMILES

OC1=NC2=C(C=C(F)C=C2)C(=O)N1C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H7Cl2FN2O2/c15-7-1-4-12(10(16)5-7)19-13(20)9-6-8(17)2-3-11(9)18-14(19)21/h1-6H,(H,18,21)

InChI Key

WSABVXQKFNLRDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Pyrimidone
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	0.011 g/L	ALOGPS
logP	3.08	ALOGPS
logP	4.48	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	28.86 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	splash10-00di-0009000000-1bee9b5dce4f381201b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-9cff200a17ef7b7bea7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-8930000000-782c5c1323dd0add7811	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-e20fd164998fd98e0121	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-27f6e6b35e8550f0a968	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-2869000000-9166c61d235d77aae71f	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

4021277

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

3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione (CHEM044873)

Structure for CHEM044873: 3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione