METHYL N,N-DIMETHYLANTHRANILATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL N,N-DIMETHYL-2-AMINOBENZOATE |
| Chemical Names: | METHYL N,N-DIMETHYL-2-AMINOBENZOATE |
| CAS number: | 10072-05-6 |
| COE number: | 9648 |
| JECFA number: | 1551 |
| FEMA number: | 4169 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 952-JECFA 69 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/62 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 82336 |
| IUPAC Name | methyl 2-(dimethylamino)benzoate |
| InChI | InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 |
| InChI Key | ZCNSBHAIPOWHJE-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=CC=CC=C1C(=O)OC |
| Molecular Formula | C10H13NO2 |
| Wikipedia | methyl N,N-dimethylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 179.219 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 180.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A A A A A A D A i B m A Y y y I M A B A C I A i T S S A C C A A A l A g A I i A E I b M g I J j r A t Z m E M Y h m w A F I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 179.095 |
| Exact Mass | 179.095 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9450 |
| Human Intestinal Absorption | HIA+ | 0.9767 |
| Caco-2 Permeability | Caco2+ | 0.7928 |
| P-glycoprotein Substrate | Non-substrate | 0.8316 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7556 |
| Non-inhibitor | 0.9325 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8718 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8204 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7554 |
| CYP450 2D6 Substrate | Non-substrate | 0.7561 |
| CYP450 3A4 Substrate | Substrate | 0.5134 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5171 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9427 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7457 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9588 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6994 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9536 |
| Non-inhibitor | 0.8761 | |
| AMES Toxicity | Non AMES toxic | 0.6659 |
| Carcinogens | Carcinogens | 0.5417 |
| Fish Toxicity | High FHMT | 0.9475 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7126 |
| Honey Bee Toxicity | Low HBT | 0.6097 |
| Biodegradation | Not ready biodegradable | 0.8262 |
| Acute Oral Toxicity | III | 0.5907 |
| Carcinogenicity (Three-class) | Non-required | 0.4701 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3442 | LogS |
| Caco-2 Permeability | 1.6892 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6092 | LD50, mol/kg |
| Fish Toxicity | 0.9662 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1371 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Vinylogous amide - Methyl ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire