9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 240475
• Molecular Formular: C13H17NOS
• Molecular Mass: 235.34518
• Monoisotopic Mass: 235.10308517
• SMILES: N1(C2CC(=O)CC1CCC2)Cc1sccc1
• Canonical SMILES: O=C1CC2CCCC(C1)N2Cc1cccs1
• InChI: InChI=1S/C13H17NOS/c15-12-7-10-3-1-4-11(8-12)14(10)9-13-5-2-6-16-13/h2,5-6,10-11H,1,3-4,7-9H2
• InChIKey: XFXRRBJJOINGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-one
• Synonyms: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-one

Database IDs

• MDL Number: MFCD16854932
• PubChem SID: 164296385
• PubChem CID: 62714474

CALCULATED PROPERTIES

• Acid pKa: 18.386127
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0025849128
• LogD (pH = 7.4): 1.76346
• Log P: 2.7803876
• Molar Refractivity: 65.4484 cm^3
• Polarizability: 25.691338 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%