(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride

• ChemBase ID: 73277
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: Cl.[C@@H]12[C@@H]3[C@H]([C@@H](N1C)C[C@@H](C2)O)O3
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-9-5-2-4(10)3-6(9)8-7(5)11-8;/h4-8,10H,2-3H2,1H3;1H/t4-,5?,6?,7-,8+
• InChIKey: BBBRAOXIMQHVCR-WNWTWOEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride; (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-ol hydrochloride
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride; (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-ol hydrochloride
• Synonyms: Scopine HCl; Scopine Hydrochloride; (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol Hydrochloride

Database IDs

• CAS Number: 85700-55-6
• PubChem SID: 162038197
• PubChem CID: 24720972

CALCULATED PROPERTIES

• Acid pKa: 15.15097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.314462
• LogD (pH = 7.4): -0.84330773
• Log P: -0.64272803
• Molar Refractivity: 39.4987 cm^3
• Polarizability: 16.13768 Å^3
• Polar Surface Area: 36.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 207-213°C

Safety Information

• Storage Condition: -20°C; Refrigerator

Product Information

• Salt Data: hydrochloride

DETAILS

Selleck Chemicals - S2548

Research Area: Neurological Disease
Biological Activity:

Toronto Research Chemicals - S199975

Intermediate in the production of Tiotropium Bromide, a long-acting bronchodilator.

REFERENCES

• Buchwald, P., et al.: Pharmazie., 55, S210 (2000)