(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 293985
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: O[C@@H]1C[C@H]2N(C)[C@H](CC2)C1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
• InChIKey: CYHOMWAPJJPNMW-RNLVFQAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: pseudotropine
• Synonyms: 3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol

Database IDs

• CAS Number: 135-97-7
• MDL Number: MFCD00078060
• PubChem SID: 180679516
• PubChem CID: 449293

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

Product Information

• Purity: 95+%