Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-18 18:49:44 UTC |
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Update Date | 2023-02-21 17:30:09 UTC |
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HMDB ID | HMDB0060680 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Amino-3-methylbenzoate |
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Description | 2-Amino-3-methylbenzoate belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. 2-Amino-3-methylbenzoate is a metabolite of lidocaine. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. 2-Amino-3-methylbenzoate is a moderately basic compound (based on its pKa). In humans, 2-amino-3-methylbenzoate is involved in lidocaine (local anaesthetic) metabolism pathway. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. |
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Structure | InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) |
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Synonyms | Value | Source |
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2-Amino-3-methylbenzoic acid | Generator | 2-Amino-3-methylbenzoic acid, monopotassium salt | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Molecular Weight | 151.1626 |
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Monoisotopic Molecular Weight | 151.063328537 |
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IUPAC Name | 2-amino-3-methylbenzoic acid |
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Traditional Name | 2-amino-3-methylbenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(N)C(=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) |
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InChI Key | WNAJXPYVTFYEST-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Aminobenzoic acids |
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Alternative Parents | |
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Substituents | - Aminobenzoic acid
- Benzoic acid
- Benzoyl
- Aminotoluene
- Aniline or substituted anilines
- Toluene
- Vinylogous amide
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Amino-3-methylbenzoate,1TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N | 1542.8 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,1TMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C | 1667.8 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 1679.1 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 1681.4 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 1862.0 | Standard polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 1696.3 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 1797.2 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 1889.9 | Standard polar | 33892256 | 2-Amino-3-methylbenzoate,3TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1677.9 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,3TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1795.9 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,3TMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1769.8 | Standard polar | 33892256 | 2-Amino-3-methylbenzoate,1TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N | 1812.5 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,1TBDMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C(C)(C)C | 1921.2 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2142.6 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2063.2 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2151.9 | Standard polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2150.2 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2170.4 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,2TBDMS,isomer #2 | CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2118.6 | Standard polar | 33892256 | 2-Amino-3-methylbenzoate,3TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2365.3 | Semi standard non polar | 33892256 | 2-Amino-3-methylbenzoate,3TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2346.5 | Standard non polar | 33892256 | 2-Amino-3-methylbenzoate,3TBDMS,isomer #1 | CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2174.0 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zgi-2900000000-850bf9aebbdb2215625a | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9430000000-444c97d9fdf9de5523c7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Positive-QTOF | splash10-0f8i-0900000000-6aa89ff37c1963b764f2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Positive-QTOF | splash10-053r-0900000000-d5c760bf6e946dce9334 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Positive-QTOF | splash10-00mx-9200000000-8d2b903d9723d9ab08d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Negative-QTOF | splash10-0pb9-0900000000-55ce4a590992fbc502bb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Negative-QTOF | splash10-0a4i-0900000000-5bf66656437913693d51 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Negative-QTOF | splash10-0a4i-1900000000-7e483eaf361150d1847e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Positive-QTOF | splash10-001i-0900000000-1c86afb083f69d3378b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Positive-QTOF | splash10-053r-0900000000-5a25ee06196bd8e1e861 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Positive-QTOF | splash10-0a6r-9400000000-f96eb846e269b1e11b3a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Negative-QTOF | splash10-0a4i-0900000000-95c37ad0f0f4fd79f7e2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Negative-QTOF | splash10-0a4i-0900000000-c4d0aae8972e54aa63d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Negative-QTOF | splash10-0a4i-3900000000-9f4d6d91e4f229266f96 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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