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Scopoline , CAS No.487-27-4
Basic Description
| Synonyms | SCHEMBL12618459 | 6-methyl-2-oxa-6-azatricyclo[3.3.1.0?,?]nonan-4-ol | NCIOpen2_001513 | MEGPURSNXMUDAE-UHFFFAOYSA-N | 4-methylhexahydro-2H-2,5-methanofuro[3,2-b]pyrrol-6-ol | Oscine | NSC93128 | NSC-93128 | DTXSID10871682 | CHEMBL1394721 |
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| Specifications & Purity | ≥98% |
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| Storage Temp | Room temperature |
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| Shipped In | Normal |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol |
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| INCHI | InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 |
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| InChi Key | MEGPURSNXMUDAE-UHFFFAOYSA-N |
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| Canonical SMILES | CN1C2CC3CC1C(C2O)O3 |
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| Isomeric SMILES | CN1C2CC3CC1C(C2O)O3 |
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| PubChem CID | 261184 |
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| Molecular Weight | 155.19 |
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Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
| Boil Point(°C) | 248° C at 760 mmHg (Predicted) |
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| Melt Point(°C) | ~47.53° C (Predicted) |
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| Molecular Weight | 155.190 g/mol |
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| XLogP3 | -0.200 |
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| Hydrogen Bond Donor Count | 1 |
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| Hydrogen Bond Acceptor Count | 3 |
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| Rotatable Bond Count | 0 |
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| Exact Mass | 155.095 Da |
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| Monoisotopic Mass | 155.095 Da |
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| Topological Polar Surface Area | 32.700 Ų |
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| Heavy Atom Count | 11 |
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| Formal Charge | 0 |
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| Complexity | 197.000 |
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| Isotope Atom Count | 0 |
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| Defined Atom Stereocenter Count | 0 |
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| Undefined Atom Stereocenter Count | 5 |
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| Defined Bond Stereocenter Count | 0 |
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| Undefined Bond Stereocenter Count | 0 |
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| The total count of all stereochemical bonds | 0 |
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| Covalently-Bonded Unit Count | 1 |
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Safety and Hazards(GHS)
| Pictogram(s) | GHS07 |
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| Signal | Warning |
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| Hazard Statements | H302:Harmful if swallowed H312:Harmful in contact with skin H332:Harmful if inhaled |
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| Precautionary Statements | P261:Avoid breathing dust/fume/gas/mist/vapors/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of water. P321:Specific treatment (see ... on this label). P501:Dispose of contents/container to ... P264:Wash hands [and …] thoroughly after handling. P271:Use only outdoors or in a well-ventilated area. P270:Do not eat, drink or smoke when using this product. P304+P340:IF INHALED: Remove person to fresh air and keep comfortable for breathing. P362+P364:Take off contaminated clothing and wash it before reuse. P330:Rinse mouth. P301+P317:IF SWALLOWED: Get medical help. P317:Get emergency medical help. |
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Specifications
| Purity(GC) | 98-100（%） |
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| Appearance(S342718) | Colorless to White to Off-white to Pale Beige Solid or Powder |
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| Proton NMR spectrum | Conforms to Structure |
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