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

• ChemBase ID: 69211
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C12CC(CC(CC1)N2)O.Cl
• Canonical SMILES: OC1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C7H13NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-9H,1-4H2;1H
• InChIKey: RROJVSOIIWHLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• IUPAC Traditional name: 8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• Synonyms: (3-endo)-8-Azabicyclo[3.2.1]octan-3-ol Hydrochloride; 1αH,5αH-Nortropan-3α-ol Hydrochloride; Nortropine hydrochloride

Database IDs

• CAS Number: 14383-51-8
• MDL Number: MFCD01711246
• PubChem SID: 162034940
• PubChem CID: 84401

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: Off-White Solid
• Melting Point: 231-237°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - N692100

Metabolite of Atropine.

REFERENCES

• Dogterom, P., et al.: Drug Metab. Dispos., 21, 699 (1993)
• Bo, T., et al.: J. Pharm. Biomed. Anal., 31, 885 ( 2003).