8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 175726
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C12CCC(N1)CC(O)C2
• Canonical SMILES: OC1CC2CCC(C1)N2
• InChI: InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2
• InChIKey: YYMCYJLIYNNOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: 8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-Azabicyclo[3.2.1]octan-3-ol; 1αH,5αH-Nortropan-3α-ol; 3α-Nortropanol; N-Demethyltropine; NSC 72850; Nortropenol; Nortropin; Tropigenin; Tropigenine; Nortropine; 8-azabicyclo[3.2.1]octan-3-ol

Database IDs

• CAS Number: 538-09-0
• MDL Number: MFCD16664490
• PubChem SID: 164231636
• PubChem CID: 68147

CALCULATED PROPERTIES

• Acid pKa: 15.161619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5869532
• LogD (pH = 7.4): -3.3273478
• Log P: -0.34948727
• Molar Refractivity: 35.2991 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Light Tan Solid
• Melting Point: 108-110°C
• Hydrophobicity(logP): -0.838

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - N845700

A metabolite of Atropine.

REFERENCES

• Hattori, M., et al.: Chem. Pharm. Bull., 33, 3838 (1985)
• Dogterom, P., et al.: Drug Metab. Dispos., 21, 699 (1985)
• Cherkaoui, S., et al.: J. Pharm. Biomed. Anal., 17, 1167 (1985)
• Bo, T., et al.: J. Pharm. Biomed. Anal., 31, 885 (1985)
• Liu, G., et al.: