(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

• ChemBase ID: 288611
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@@H](N2C)C1
• Canonical SMILES: O[C@@H]1C[C@H]2[C@@H]3[C@H]([C@@H](C1)N2C)O3
• 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+
• InChIKey: FIMXSEMBHGTNKT-RZVDLVGDSA-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
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-ol
• Synonyms: (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

Database IDs

• CAS Number: 498-45-3
• PubChem SID: 180674142
• PubChem CID: 1274465

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

Product Information

• Purity: 95+%