ContaminantDB: methyl 4-(acetylamino)-5-iodo-2-methoxybenzoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:42:17 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043210

Identification

Common Name

methyl 4-(acetylamino)-5-iodo-2-methoxybenzoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₁H₁₂INO₄

Average Molecular Mass

349.124 g/mol

Monoisotopic Mass

348.981 g/mol

CAS Registry Number

201214-53-1

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C11H12INO4/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

HBIIHFLPYDIZCG-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
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Acetamide
Methyl ester
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organoiodide
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	0.079 g/L	ALOGPS
logP	2.14	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-0.4	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	73.53 m³·mol⁻¹	ChemAxon
Polarizability	28.24 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	splash10-052b-0009000000-fdf5723ea7451921e4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0039000000-26355fe93ebd9f544629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fs-0091000000-c4fe0a1ea6c82dbb6806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-6ad5f60d0bf4d5ae95ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2029000000-1202fb68bcf271a404bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9020000000-5f9cd3790d632509180b	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

10783973

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-(acetylamino)-5-iodo-2-methoxybenzoate (CHEM043210)

Structure for CHEM043210: methyl 4-(acetylamino)-5-iodo-2-methoxybenzoate