N-(thiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

• ChemBase ID: 264499
• Molecular Formular: C12H20Cl2N2S
• Molecular Mass: 295.2716
• Monoisotopic Mass: 294.07242501
• SMILES: N12CC(NCc3sccc3)C(CC1)CC2.Cl.Cl
• Canonical SMILES: c1csc(c1)CNC1CN2CCC1CC2.Cl.Cl
• InChI: InChI=1S/C12H18N2S.2ClH/c1-2-11(15-7-1)8-13-12-9-14-5-3-10(12)4-6-14;;/h1-2,7,10,12-13H,3-6,8-9H2;2*1H
• InChIKey: MWMJMGYKAROBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: N-(thiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD13368233
• PubChem SID: 164320409
• PubChem CID: 47002217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3581262
• LogD (pH = 7.4): -0.03612154
• Log P: 1.820125
• Molar Refractivity: 64.1662 cm^3
• Polarizability: 25.305225 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%