8-methyl-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 179353
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C12CCC(N1C)CC(C2)O
• Canonical SMILES: OC1CC2CCC(C1)N2C
• InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3
• InChIKey: CYHOMWAPJJPNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: tropine
• Synonyms: 8-Methyl-8-azabicyclo[3.2.1]octan-3-ol; 3-Tropanol

Database IDs

• CAS Number: 7432-10-2
• PubChem SID: 164235263
• PubChem CID: 8424

CALCULATED PROPERTIES

• Acid pKa: 15.160811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3879304
• LogD (pH = 7.4): -2.2382734
• Log P: 0.033560663
• Molar Refractivity: 40.5938 cm^3
• Polarizability: 16.15159 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 63-64°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T892610

Tropane derivative, and common reagent used in the synthesis of alkoids.

REFERENCES

• Schmitt, K., et al.: J. Neurochem., 107, 928 (2008)
• Maksay, G., et al.: Bioorg. Med. Chem., 17, 6872 (2008)
• Pavlov, A., et al.: App. Biochem. Biotechnol., 157, 210 (2008)