Methyl Anthranilate
PubChem CID: 8635
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| Compound Synonyms | METHYL ANTHRANILATE, Methyl 2-aminobenzoate, 134-20-3, 2-Aminobenzoic acid methyl ester, Methyl o-aminobenzoate, o-Carbomethoxyaniline, 2-Carbomethoxyaniline, Anthranilic acid methyl ester, Methylanthranilate, 2-(Methoxycarbonyl)aniline, Benzoic acid, 2-amino-, methyl ester, Anthranilic acid, methyl ester, O-methyl anthranilate, FEMA No. 2682, o-Aminobenzoic acid methyl ester, Amino methyl benzoate, o-, NSC 3109, Methyl anthranilate (natural), CCRIS 1349, o-Amino methyl benzoate, Methylester kyseliny anthranilove, CHEBI:73244, HSDB 1008, methyl antranilate, Carbomethoxyaniline, EINECS 205-132-4, MFCD00007710, Epa Pesticide Chemical Code 128725, UNII-981I0C1E5W, BRN 0606965, Methylester kyseliny anthranilove [Czech], DTXSID6025567, AI3-01022, FEMA 2682, o-Aminobenzoic acid, methyl ester, 2-Aminobenzoic acid, methyl ester, 981I0C1E5W, Methyl ester of o-Aminobenzoic acid, NSC-3109, DTXCID105567, METHYL ANTHRANILATE [MI], 2-Aminobenzoic acid-methyl ester, METHYL ANTHRANILATE [FCC], 2-amino-benzoic acid methyl ester, METHYL ANTHRANILATE [FHFI], METHYL ANTHRANILATE [HSDB], METHYL ANTHRANILATE [VANDF], METHYL ANTHRANILATE [MART.], METHYL ANTHRANILATE [WHO-DD], BENZOIC ACID METHYL ESTER,2-AMINO, Methyl 2-Aminobenzoate (Methyl Anthranilate), aniline, 2-methoxycarbonyl-, METHYL ANTHRANILATE (MART.), Benzoic acid, amino-, methyl ester, CAS-134-20-3, METHYL-2-AMINOBENZOATE, Methylanthranilate, Methyl 2-aminobenzoate, 2-Aminobenzoic acid methyl ester, oCarbomethoxyaniline, methyl aminobenzoate, 2Carbomethoxyaniline, Methyl oaminobenzoate, methyl 2aminobenzoate, Neroli oil artificial, BIRD SHIELD, methyl anthranilic acid, o-methoxycarbonylaniline, REJEX-IT, methyl 2-amino-benzoate, Anthranilate methyl ester, 2(Methoxycarbonyl)aniline, Amino methyl benzoate, o, O-Methyl anthranilic acid, Methyl O-aminobenzoic acid, WLN: ZR BVO1, REJEX-IT AP 50, REJEX-IT TP 40, O-Aminobenzoate methyl ester, 2-Aminobenzoate methyl ester, SCHEMBL57713, Methyl 2-aminobenzoate, 99%, oAminobenzoic acid methyl ester, 2Aminobenzoic acid methyl ester, METHY ORTHO-AMINOBENZOATE, CHEMBL1493986, 2-Aminobenzoic-acid methyl ester, NSC3109, 2-amino benzoic acid methyl ester, METHYL ANTHRANILATE [INCI], Benzoic acid, 2amino, methyl ester, STR00871, Tox21_201657, Tox21_300347, BDBM50581836, methyl ester of o-amino benzoic acid, STK045541, AKOS000119222, CS-W019645, FM01597, USEPA/OPP Pesticide Code: 128725, Methyl anthranilate, >=98%, FCC, FG, NCGC00091409-01, NCGC00091409-02, NCGC00091409-03, NCGC00254347-01, NCGC00259206-01, AC-11600, HY-77342, Methyl-2-aminobenzoate, Methyl anthranilate, DB-042220, Methyl anthranilate, natural, >=99%, FG, A0500, NS00002018, C20634, D77860, Methyl 2-aminobenzoate, ReagentPlus(R), >=99%, Methyl anthranilate, natural (US), >=99%, FG, Q420894, F2141-0131, Methyl 2-aminobenzoate, Vetec(TM) reagent grade, 98%, 205-132-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids, Anthranillic acid derivatives |
| Deep Smiles | COC=O)cccccc6N |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroliand is also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Flavouring agent. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, P00352, Q16236 |
| Iupac Name | methyl 2-aminobenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT149, NPT94 |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAMXMNNIEUEQDV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.073 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.528 |
| Synonyms | 2-(Methoxycarbonyl)aniline, 2-Aminobenzoate methyl ester, 2-Aminobenzoic acid methyl ester, 2-Carbomethoxyaniline, Anthranilate methyl ester, Anthranilic acid methyl ester, Carbomethoxyaniline, FEMA 2682, Methyl 2-aminobenzoate, Methyl anthranilate, Methyl ester OF O-aminobenzoic acid, Methyl O-aminobenzoate, Methyl O-aminobenzoic acid, o-Amino methyl benzoate, O-Aminobenzoate methyl ester, O-Aminobenzoic acid methyl ester, O-Carbomethoxyaniline, O-Methyl anthranilate, O-Methyl anthranilic acid, Methyl 2-aminobenzoic acid, O-amino Methyl benzoate, Methyl anthranilic acid, methyl 2-aminobenzoate, methyl anthranilate, methyl ester of 2-aminobenzoic acid, methyl-anthranilate, methylanthranilate |
| Substituent Name | Benzoate ester, Aminobenzoic acid or derivatives, Benzylether, Substituted aniline, Benzoyl, Aniline, Primary aromatic amine, Vinylogous amide, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cN |
| Compound Name | Methyl Anthranilate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 151.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2332593636363636 |
| Inchi | InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 |
| Smiles | COC(=O)C1=CC=CC=C1N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Anthranilic acid alkaloids, Small peptides |
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