ContaminantDB: Methyl 4-acetamido-5-chloro-o-anisate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:22:38 UTC

Update Date

2016-11-09 01:16:15 UTC

Accession Number

CHEM020735

Identification

Common Name

Methyl 4-acetamido-5-chloro-o-anisate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-Chloro-5-methoxy-4-(methoxycarbonyl)phenyl]ethanimidate	Generator
Methyl 4-acetamido-5-chloro-2-methoxybenzoic acid	Generator

Chemical Formula

C₁₁H₁₂ClNO₄

Average Molecular Mass

257.670 g/mol

Monoisotopic Mass

257.045 g/mol

CAS Registry Number

4093-31-6

IUPAC Name

N-[2-chloro-5-methoxy-4-(methoxycarbonyl)phenyl]ethanimidic acid

Traditional Name

N-[2-chloro-5-methoxy-4-(methoxycarbonyl)phenyl]ethanimidic acid

SMILES

COC(=O)C1=C(OC)C=C(N=C(C)O)C(Cl)=C1

InChI Identifier

InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)

InChI Key

OUEXNQRVYGYGIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
O-haloacetanilide
Haloacetanilide
Benzoate ester
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Acetanilide
Methoxyaniline
Anilide
N-acetylarylamine
Methoxybenzene
Anisole
N-arylamide
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Acetamide
Methyl ester
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic nitrogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.088 g/L	ALOGPS
logP	1.89	ALOGPS
logP	2.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.97 m³·mol⁻¹	ChemAxon
Polarizability	25.07 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4i-0090000000-508896e206630259e488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar0-0090000000-3828dcb2de80829c0c7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06si-0960000000-b0d354ed3d7827254bed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-f5a48e0e65ceca6e8344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-0090000000-54513dd407f43eda8cc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06si-4970000000-5250e7703d64fd442de6	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

77721

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

Methyl 4-acetamido-5-chloro-o-anisate (CHEM020735)

Structure for CHEM020735: Methyl 4-acetamido-5-chloro-o-anisate