Isoscopine - CAS 498-46-4
Catalog: |
BB063878 |
Product Name: |
Isoscopine |
CAS: |
498-46-4 |
Synonyms: |
Pseudoscopine |
IUPAC Name: | (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol |
Description: | Isoscopineis a derivative of Scopine (S199975), an intermediate in the production of Tiotropium Bromide, a long-acting bronchodilator. |
Molecular Weight: | 155.19 |
Molecular Formula: | C8H13NO2 |
Canonical SMILES: | CN1C2CC(CC1C3C2O3)O |
InChI: | InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+ |
InChI Key: | FIMXSEMBHGTNKT-UPGAHCIJSA-N |
References: | Buchwald, P., et al. Pharmazie., 55, S210 (2000), Justice, D. et al. Tetrahedron, 52, 11977 (1996). |
Complexity: | 179 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 4 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 155.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.094628657 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 36Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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