4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride

• ChemBase ID: 55383
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C1C2CC3CC1CC(C2)C(=O)N3.Cl
• Canonical SMILES: O=C1NC2CC3CC1CC(C2)C3.Cl
• InChI: InChI=1S/C10H15NO.ClH/c12-10-8-2-6-1-7(3-8)5-9(4-6)11-10;/h6-9H,1-5H2,(H,11,12);1H
• InChIKey: RRSLGFXRCLSLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride
• IUPAC Traditional name: 4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride
• Synonyms: 4-Azatricyclo[4.3.1.1~3,8~]undecan-5-one hydrochloride

Database IDs

• CAS Number: 22607-75-6
• MDL Number: MFCD09752672
• PubChem SID: 162060146
• PubChem CID: 56773566

CALCULATED PROPERTIES

• Acid pKa: 14.631936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9936266
• LogD (pH = 7.4): 0.9936294
• Log P: 0.99362946
• Molar Refractivity: 45.869 cm^3
• Polarizability: 18.17104 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false