| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:09:42 UTC |
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| Update Date | 2016-11-09 01:15:46 UTC |
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| Accession Number | CHEM018330 |
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| Identification |
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| Common Name | Pivmecillinam hydrochloride |
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| Class | Small Molecule |
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| Description | |
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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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| Amdinocillin pivoxil hydrochloride | ChEBI | | Melysin | ChEBI | | Pivmecilinamo clorhidrato | ChEBI | | Selexid | ChEBI | | Amdinocillin pivoxil | MeSH | | Hydrochloride, pivmecillinam | MeSH | | leo Brand OF pivmecillinam hydrochloride | MeSH | | Mecillinam pivaloyl ester | MeSH | | Pivaloyl ester, mecillinam | MeSH | | Pivamdinocillin | MeSH | | Pivmecillinam | MeSH | | Pivoxil, amdinocillin | MeSH |
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| Chemical Formula | C21H34ClN3O5S |
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| Average Molecular Mass | 476.030 g/mol |
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| Monoisotopic Mass | 475.191 g/mol |
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| CAS Registry Number | 32887-03-9 |
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| IUPAC Name | [(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate hydrochloride |
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| Traditional Name | pivmecilinamo hydrochloride |
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| SMILES | Cl.[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=CN1CCCCCC1)C(=O)OCOC(=O)C(C)(C)C |
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| InChI Identifier | InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1 |
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| InChI Key | UHPXMYLONAGUPC-WKLLBTDKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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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 | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- Penam
- Azepane
- Acylal
- Dicarboxylic acid or derivatives
- Beta-lactam
- Tertiary carboxylic acid amide
- Thiazolidine
- Azetidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Acetal
- Amidine
- Formamidine
- Carboxylic acid amidine
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Organic 1,3-dipolar compound
- Thioether
- Hemithioaminal
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Hydrochloride
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-2911100000-6bc92dec9de52267146d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000900000-a47124c0d19613ce13e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000900000-a47124c0d19613ce13e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000900000-a47124c0d19613ce13e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-96a853f056971ff93c6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-96a853f056971ff93c6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0000900000-96a853f056971ff93c6a | 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 | DBSALT001943 |
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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 | 51213 |
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| PubChem Compound ID | Not Available |
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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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