ContaminantDB: METHYL N-METHYLANTHRANILATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:07 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006638

Identification

Common Name

METHYL N-METHYLANTHRANILATE

Class

Small Molecule

Description

A methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylaminobenzoic acid methyl ester	ChEBI
2-Methylaminomethyl benzoate	ChEBI
Dimethyl anthranilate	ChEBI
Methyl methanthranilate	ChEBI
Methyl methylaminobenzoate	ChEBI
Methyl methylanthranilate	ChEBI
Methyl N-methyl anthranylate	ChEBI
N-Methylanthranilic acid, methyl ester	ChEBI
2-Methylaminobenzoate methyl ester	Generator
2-Methylaminomethyl benzoic acid	Generator
Dimethyl anthranilic acid	Generator
Methyl methanthranilic acid	Generator
Methyl methylaminobenzoic acid	Generator
Methyl methylanthranilic acid	Generator
Methyl N-methyl anthranylic acid	Generator
N-Methylanthranilate, methyl ester	Generator
Methyl N-methylanthranilic acid	Generator
2-methylamino-Benzoic acid methyl ester	HMDB
Anthranilic acid, N-methyl-, methyl ester	HMDB
Benzoic acid, 2-(methylamino)-, methyl ester	HMDB
FEMA 2718	HMDB
Methyl 2-(methylamino)benzoate	HMDB
Methyl 2-methylaminobenzoate	HMDB
Methyl benzoate, 2-methylamino	HMDB
Methyl N-methyl anthranilate	HMDB
Methyl N-methyl-O-anthranilate	HMDB
Methyl O-(methylamino)benzoate	HMDB
Methyl-2-(N-methylamino)benzoate	HMDB
Methyl-N-methylanthranilate	HMDB
N-Methyl methyl anthranilate	HMDB
Methyl 2-(methylamino)benzoic acid	Generator
Methyl N-methylanthranilate	MeSH

Chemical Formula

C₉H₁₁NO₂

Average Molecular Mass

165.189 g/mol

Monoisotopic Mass

165.079 g/mol

CAS Registry Number

85-91-6

IUPAC Name

methyl 2-(methylamino)benzoate

Traditional Name

methyl 2-(methylamino)benzoate

SMILES

CNC1=CC=CC=C1C(=O)OC

InChI Identifier

InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3

InChI Key

GVOWHGSUZUUUDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Vinylogous amide
Methyl ester
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Secondary amine
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	2.69 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.28 m³·mol⁻¹	ChemAxon
Polarizability	17.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3900000000-71dd24a94747bc71cff4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-af87edaa1391f623356d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0900000000-b7d3f91cccbccb6109a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc0-8900000000-7900a388e2a9753b49c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-f0fe7fc3060819b5a0a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-5e8fda07dbb8dc499d1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ue9-4900000000-15fa8f5d7c70fff9299d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-409c0f325aa5ec0f6a9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-4b51ded7059986756833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9200000000-1b920371adb5ce1a24fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-a7afb973c05f34cd28a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-4c001580e59aedfbd58c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ik9-7900000000-0fe6bf21e9c43f76d242	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum