| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:59:59 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019301 |
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| Identification |
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| Common Name | Celiprolol hydrochloride |
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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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| Selectol | Kegg | | N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylcarbamimidate hydrochloride | Generator | | Celiprolol monohydrochloride | MeSH | | Monohydrochloride, celiprolol | MeSH | | REV 5320a | MeSH | | REV-5320a | MeSH | | Celiprolol, (S)-isomer | MeSH | | Celiprolol, monohydrochloride, (S)-isomer | MeSH | | Hydrochloride, celiprolol | MeSH | | N'-(3-acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethylurea | MeSH | | Celiprolol, monohydrochloride, (R)-isomer | MeSH | | Celiprolol | MeSH | | Celiprolol, (R)-isomer | MeSH | | Celiprolol, (+,-)-isomer | MeSH |
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| Chemical Formula | C20H34ClN3O4 |
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| Average Molecular Mass | 415.960 g/mol |
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| Monoisotopic Mass | 415.224 g/mol |
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| CAS Registry Number | 57470-78-7 |
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| IUPAC Name | N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylcarbamimidic acid hydrochloride |
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| Traditional Name | celiprolol hydrochloride |
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| SMILES | Cl.CCN(CC)C(O)=NC1=CC(C(C)=O)=C(OCC(O)CNC(C)(C)C)C=C1 |
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| InChI Identifier | InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H |
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| InChI Key | VKJHTUVLJYWAEY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Alkyl-phenylketones |
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| Alternative Parents | |
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| Substituents | - Alkyl-phenylketone
- N-phenylurea
- Acetophenone
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aryl alkyl ketone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Carbonic acid derivative
- 1,2-aminoalcohol
- Urea
- Secondary amine
- Ether
- Secondary aliphatic amine
- Hydrochloride
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organopnictogen compound
- Alcohol
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-014i-0000900000-c1a2826ffd9e9543a361 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-c1a2826ffd9e9543a361 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000900000-c1a2826ffd9e9543a361 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-8137c0f99d1d1218b039 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-8137c0f99d1d1218b039 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-8137c0f99d1d1218b039 | 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 | 42373 |
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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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