2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

• ChemBase ID: 245145
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(CC2C(=O)CC1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC2CCC1CC2=O
• InChI: InChI=1S/C14H17NO2/c1-17-13-6-4-11(5-7-13)15-9-10-2-3-12(15)8-14(10)16/h4-7,10,12H,2-3,8-9H2,1H3
• InChIKey: AGJGSCBGSBTCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
• Synonyms: 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

Database IDs

• MDL Number: MFCD22741304
• PubChem SID: 164301055
• PubChem CID: 71116495

CALCULATED PROPERTIES

• Acid pKa: 18.593382
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4321349
• LogD (pH = 7.4): 2.479729
• Log P: 2.4803708
• Molar Refractivity: 66.5393 cm^3
• Polarizability: 25.48849 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%