1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol hydrochloride

• ChemBase ID: 53524
• Molecular Formular: C16H20ClNOS2
• Molecular Mass: 341.9191
• Monoisotopic Mass: 341.06748395
• SMILES: C(C1CN2CCC1CC2)(c1sccc1)(c1sccc1)O.Cl
• Canonical SMILES: OC(C1CN2CCC1CC2)(c1cccs1)c1cccs1.Cl
• InChI: InChI=1S/C16H19NOS2.ClH/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17;/h1-4,9-10,12-13,18H,5-8,11H2;1H
• InChIKey: YAUMMUPYNHXDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol hydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol hydrochloride

Database IDs

• CAS Number: 57734-76-6
• MDL Number: MFCD01684906
• PubChem SID: 162058287
• PubChem CID: 3044810

CALCULATED PROPERTIES

• Acid pKa: 12.45761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24563566
• LogD (pH = 7.4): 2.0184393
• Log P: 2.943398
• Molar Refractivity: 84.0144 cm^3
• Polarizability: 32.64301 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false