| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:29:08 UTC |
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| Update Date | 2016-11-09 01:22:50 UTC |
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| Accession Number | CHEM042987 |
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| Identification |
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| Common Name | bumadizone |
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| Class | Small Molecule |
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| Description | A carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. |
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| Contaminant Sources | |
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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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| Bumadizon | ChEBI | | Bumadizona | ChEBI | | Bumadizonum | ChEBI | | Bumazidone | ChEBI | | Butylmalonic acid mono(1,2-diphenylhydrazide) | ChEBI | | N-Butylmalonic acid N,n'-diphenylhydrazide | ChEBI | | Butylmalonate mono(1,2-diphenylhydrazide) | Generator | | N-Butylmalonate N,n'-diphenylhydrazide | Generator | | Butylmalonic acid mono-(1,2-diphenylhydrazide) | MeSH | | Bumadizone calcium (2:1), hemihydrate | MeSH | | Desflam | MeSH | | Eumotol | MeSH | | Bumadizone calcium (2:1) | MeSH |
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| Chemical Formula | C19H22N2O3 |
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| Average Molecular Mass | 326.396 g/mol |
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| Monoisotopic Mass | 326.163 g/mol |
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| CAS Registry Number | 3583-64-0 |
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| IUPAC Name | 2-(N,N'-diphenylhydrazinecarbonyl)hexanoic acid |
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| Traditional Name | bumadizone |
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| SMILES | CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24) |
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| InChI Key | FLWFHHFTIRLFPV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
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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 | Anilides |
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| Direct Parent | Anilides |
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| Alternative Parents | |
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| Substituents | - Anilide
- Phenylhydrazine
- Medium-chain fatty acid
- Branched fatty acid
- Amino fatty acid
- Fatty acyl
- Fatty acid
- 1,3-dicarbonyl compound
- Carboxylic acid hydrazide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen 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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| 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-5921000000-64ba0f4d10457d801152 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1339000000-089b0bbe0f961d9a0e06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052g-9542000000-21b597ffce268f8819cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9300000000-f89ebcc16f745d16f193 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-3953000000-ea3f2ee8b06eb62f5411 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-7970000000-1b0617f5bd7855a8c0f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-f10c2902eb31bc5737c0 | 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 | DB13286 |
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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 | Bumadizone |
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| Chemspider ID | Not Available |
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| ChEBI ID | 76119 |
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| PubChem Compound ID | 19161 |
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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 | |
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