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

• ChemBase ID: 89217
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: N1C2CC(=O)CC1CC2.Cl
• Canonical SMILES: O=C1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H
• InChIKey: MZQWQFWRSDNBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC Traditional name: 8-azabicyclo[3.2.1]octan-3-one hydrochloride
• Synonyms: 8-Azabicyclo[3,2,1]octan-3-one Hydrochloride; Nortropanone Hydrochloride; 3-Nortropanone Hydrochloride; Desmethyltropinone Hydrochloride; Nortropinone Hydrochloride; Nortropinone hydrochloride; 8-Aza-3-oxobicyclo[3.2.1]octane hydrochloride; 8-Azabicyclo[3.2.1]octan-3-one hydrochloride

Database IDs

• CAS Number: 25602-68-0
• MDL Number: MFCD03613582
• PubChem SID: 162076100
• PubChem CID: 13091218

CALCULATED PROPERTIES

• Acid pKa: 18.096632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9155667
• LogD (pH = 7.4): -2.4433835
• Log P: 0.31541646
• Molar Refractivity: 34.0502 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: >180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Toxic/Keep Cold

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - N845750

A metabolite of Tropinone.

REFERENCES

• Uchimaru, F., et al.: Chem. Pharm. Bull., 9, 304 (1961)
• Chappell, G.S., et al.: J. Pharmaceut. Sci., 62, 414 (1961)