| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:40:16 UTC |
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| Update Date | 2016-11-09 01:15:53 UTC |
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| Accession Number | CHEM018921 |
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| Identification |
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| Common Name | Quinelorane |
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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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| 5,5a,6,7,8,9a,10-octahydro-6-propylpyrimido(4,5-g)Quinolin-2-amine | MeSH |
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| Chemical Formula | C14H22N4 |
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| Average Molecular Mass | 246.358 g/mol |
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| Monoisotopic Mass | 246.184 g/mol |
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| CAS Registry Number | 97466-90-5 |
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| IUPAC Name | (5aR,9aR)-6-propyl-2H,3H,5H,5aH,6H,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-imine |
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| Traditional Name | (5aR,9aR)-6-propyl-3H,5H,5aH,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-imine |
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| SMILES | [H][C@]12CCCN(CCC)[C@]1([H])CC1=CNC(=N)N=C1C2 |
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| InChI Identifier | InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1 |
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| InChI Key | TUFADSGTJUOBEH-ZWNOBZJWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazanaphthalenes |
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| Sub Class | Benzodiazines |
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| Direct Parent | Quinazolines |
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| Alternative Parents | |
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| Substituents | - Quinazoline
- Aminopyrimidine
- Aralkylamine
- Piperidine
- Pyrimidine
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Primary amine
- Organopnictogen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-0002-0090000000-fc8b56adff13094bf886 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-4190000000-1954283965436f5c9947 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9410000000-0af88c98a3599d90d1f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-87879e389e079a41a2c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-4090000000-eeaf20451b7232d2cbea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9210000000-4ce03acc6d5b21117819 | 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 | 57242 |
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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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