ContaminantDB: Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)-, methyl ester, (aE)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:33:21 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043045

Identification

Common Name

Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)-, methyl ester, (aE)-

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

C₁₅H₁₃ClN₂O₄

Average Molecular Mass

320.730 g/mol

Monoisotopic Mass

320.056 g/mol

CAS Registry Number

131860-97-4

IUPAC Name

methyl 2-{2-[(6-chloropyrimidin-4-yl)oxy]phenyl}-3-methoxyprop-2-enoate

Traditional Name

methyl 2-{2-[(6-chloropyrimidin-4-yl)oxy]phenyl}-3-methoxyprop-2-enoate

SMILES

COC=C(C(=O)OC)C1=CC=CC=C1OC1=NC=NC(Cl)=C1

InChI Identifier

InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3

InChI Key

YRYZZSRRDCTETP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl-beta-methoxyacrylates

Direct Parent

Phenyl-beta-methoxyacrylates

Alternative Parents

Substituents

Phenyl-beta-methoxyacrylate
Diaryl ether
Phenoxy compound
Phenol ether
Styrene
Halopyrimidine
Aryl chloride
Aryl halide
Pyrimidine
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	0.064 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.33 m³·mol⁻¹	ChemAxon
Polarizability	30.68 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0097000000-a4bee48f3b1806fd1d4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06dr-5792000000-c9ab94282ad8c5e9e895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-2190000000-32095e561664d1519666	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0129000000-832cdec7a380cd5f75e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0590000000-84c79ad94a1c86cd5bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-0960000000-f0d3ed146316eb22dbdf	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

53401286

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

Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)-, methyl ester, (aE)- (CHEM043045)

Structure for CHEM043045: Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)-, methyl ester, (aE)-