Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:14:25 UTC |
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Update Date | 2016-11-09 01:23:20 UTC |
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Accession Number | CHEM045412 |
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Identification |
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Common Name | N-[4-(acetylamino)phenyl]-4-[[5-(aminocarbonyl)-2-chlorophenyl]azo]-3-hydroxynaphthalene-2-carboxamide |
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Class | Small Molecule |
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Description | Not Available |
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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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4-Chloro-3-{2-[(1Z)-3-({4-[(1-hydroxyethylidene)amino]phenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-carboximidate | Generator |
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Chemical Formula | C26H20ClN5O4 |
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Average Molecular Mass | 501.930 g/mol |
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Monoisotopic Mass | 501.120 g/mol |
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CAS Registry Number | 12236-64-5 |
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IUPAC Name | 4-chloro-3-{2-[(1Z)-3-({4-[(1-hydroxyethylidene)amino]phenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-carboximidic acid |
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Traditional Name | 4-chloro-3-{2-[(1Z)-3-({4-[(1-hydroxyethylidene)amino]phenyl}carbamoyl)-2-oxonaphthalen-1-ylidene]hydrazin-1-yl}benzenecarboximidic acid |
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SMILES | CC(O)=NC1=CC=C(NC(=O)C2=CC3=CC=CC=C3\C(=N\NC3=C(Cl)C=CC(=C3)C(O)=N)C2=O)C=C1 |
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InChI Identifier | InChI=1S/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,31H,1H3,(H2,28,35)(H,29,33)(H,30,36)/b32-23- |
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InChI Key | RNZKLCFIOUEXOM-SJIPCVTESA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid or derivatives
- Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Acetanilide
- N-acetylarylamine
- Anilide
- Benzoic acid or derivatives
- Benzamide
- N-arylamide
- Phenylhydrazine
- Benzoyl
- Halobenzene
- Chlorobenzene
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Acetamide
- Cyclic ketone
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Ketone
- Carboxamide group
- Hydrazone
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | splash10-0ue9-0103950000-058d65e15f704b54a46a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-0479400000-497c88d8cd48bf046ea0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fl0-1946000000-dd070af7d75d15ed54b7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1201390000-267bce83767a7627a8f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-4602920000-cd9b0a701bcd7eab94d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9810000000-b336b7a7545f2f023dc4 | 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 | 9575977 |
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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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