| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:29:57 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018741 |
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| Identification |
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| Common Name | Bumecaine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-Butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboximidate | Generator | | Pyrromecain | MeSH | | Bumecain hydrochloride | MeSH | | Pirromecaine | MeSH | | N-Butyl-alpha-pyrrolidine carbonic acid mesidine | MeSH | | Bumecain | MeSH | | Pyromecaine | MeSH | | Pyromecaine-collagen | MeSH |
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| Chemical Formula | C18H28N2O |
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| Average Molecular Mass | 288.435 g/mol |
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| Monoisotopic Mass | 288.220 g/mol |
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| CAS Registry Number | 30103-44-7 |
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| IUPAC Name | 1-butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide |
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| Traditional Name | 1-butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide |
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| SMILES | CCCCN1CCCC1C(=O)NC1=C(C)C=C(C)C=C1C |
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| InChI Identifier | InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21) |
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| InChI Key | VEPZOLKTNZOTTQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Proline and derivatives |
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| Alternative Parents | |
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| Substituents | - Proline or derivatives
- Alpha-amino acid amide
- Anilide
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- N-arylamide
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-0970000000-467c7001db9704b913e6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-2900000000-40ee00fdcdfed9aebabf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9400000000-615f96e1fc50a71ad780 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0290000000-4478b6c35911abbc822c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f80-0960000000-c0c165a841915132ab33 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-5900000000-e903aa1848c9472697d2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 65770 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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