ContaminantDB: N-Methylanthranilic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:24:41 UTC

Update Date

2016-11-09 01:18:22 UTC

Accession Number

CHEM026968

Identification

Common Name

N-Methylanthranilic acid

Class

Small Molecule

Description

An aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Methyl-2-aminobenzoic acid	ChEBI
N-Methyl-O-aminobenzoic acid	ChEBI
O-(Methylamino)benzoic acid	ChEBI
N-Methylanthranilic acid	Kegg
N-Methyl-2-aminobenzoate	Generator
N-Methyl-O-aminobenzoate	Generator
O-(Methylamino)benzoate	Generator
N-Methylanthranilate	Generator
2-(Methylamino)benzoate	Generator
2-(Methylamino)-benzoic acid	HMDB
N-Methyl-anthranilic acid	HMDB
N-Methylanthranilic acid, 8ci	HMDB
2-(Methylamino)benzoic acid	ChEBI

Chemical Formula

C₈H₉NO₂

Average Molecular Mass

151.163 g/mol

Monoisotopic Mass

151.063 g/mol

CAS Registry Number

119-68-6

IUPAC Name

2-(methylamino)benzoic acid

Traditional Name

N-methylanthranilic acid

SMILES

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

InChI Identifier

InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)

InChI Key

WVMBPWMAQDVZCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Vinylogous amide
Amino acid
Amino acid or derivatives
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic amino acid (CHEBI:16394 )

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	5.29 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.75	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.51 m³·mol⁻¹	ChemAxon
Polarizability	15.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a59-0910000000-9d3955d36691685069ff	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a59-0910000000-9d3955d36691685069ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgi-3900000000-d25c1dc1732d53030931	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9430000000-496bdcb2263befa222eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-0900000000-5955a4952e458a658cbe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0zfr-0900000000-49014cd27d32997916d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-2900000000-685e7b06c396ca5bc072	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-056u-9000000000-8b5c78380a5f0b31f620	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-b27641d2926e1d3e69ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-0900000000-58f0b9bf6b644da4e99a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9200000000-4af52e4cba799817b3ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0592-9200000000-3684f6153677daea6c03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-002f-9000000000-3fd6fff4fa77ebb11506	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004j-9000000000-3eeab274e028bdf63552	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0pb9-0900000000-d550021750fb8c0e72c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066r-0900000000-740c3b1947a395c8fbd6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-05o0-0900000000-2972138fe87fa2f4cbcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-05q9-4900000000-13fd7d0b1e0616dfd6ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-813a31770d4502ff952e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-e13d8c5a77a331248c80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc0-0900000000-54a4b90bb965b6a8ab2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9500000000-cb87c71a0f70e96f0651	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0900000000-9b7b467ff3e8a333c43f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-da98b296184a308e0a4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9500000000-8447a5153a144d1e86f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-a85f926cb85cdd37a747	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-b1aa1ec56d95d71aa6d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-9800000000-e65c0f81e56d6aafe0e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-3cdac39ce46246bdfe3c	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum