| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:24:48 UTC |
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| Update Date | 2016-11-09 01:15:50 UTC |
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| Accession Number | CHEM018638 |
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| Identification |
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| Common Name | Oxyphencyclimine 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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| Daricon | Kegg | | (1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetic acid hydrochloride | Generator | | Oxyphencyclimine monohydrochloride | MeSH | | Oxyphencyclimine, (+-)-isomer | MeSH | | Oxyphencyclimine | MeSH |
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| Chemical Formula | C20H29ClN2O3 |
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| Average Molecular Mass | 380.909 g/mol |
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| Monoisotopic Mass | 380.187 g/mol |
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| CAS Registry Number | 125-52-0 |
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| IUPAC Name | (1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride |
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| Traditional Name | oxyphencyclimine hydrochloride |
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| SMILES | Cl.CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H |
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| InChI Key | WXAYTPABEADAAB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Hydropyrimidines |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Hydropyrimidine
- 1,4,5,6-tetrahydropyrimidine
- Benzenoid
- Imidolactam
- Tertiary alcohol
- Carboxylic acid ester
- Azacycle
- Amidine
- Carboxylic acid amidine
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Aromatic alcohol
- Organic oxide
- Organic nitrogen compound
- Hydrochloride
- Hydrocarbon derivative
- 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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-004i-5911100000-9856161274cb734a64cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-0a2916b95a331ba1281a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-0a2916b95a331ba1281a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0009000000-0a2916b95a331ba1281a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-9124c677638ab8961fbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-9124c677638ab8961fbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-9124c677638ab8961fbd | 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 | DBSALT000812 |
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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 | 66061 |
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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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