3-(pyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane dihydrochloride

• ChemBase ID: 19494
• Molecular Formular: C11H22Cl2N2
• Molecular Mass: 253.21178
• Monoisotopic Mass: 252.11600407
• SMILES: C1(N2CCCC2)CC2NC(C1)CC2.Cl.Cl
• Canonical SMILES: C1CCN(C1)C1CC2CCC(C1)N2.Cl.Cl
• InChI: InChI=1S/C11H20N2.2ClH/c1-2-6-13(5-1)11-7-9-3-4-10(8-11)12-9;;/h9-12H,1-8H2;2*1H
• InChIKey: VMBQNSJOFQJMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane dihydrochloride
• Synonyms: 3-(1-Pyrrolidinyl)-8-azabicyclo[3.2.1]octane dihydrochloride

Database IDs

• MDL Number: MFCD11100476
• PubChem SID: 160982801
• PubChem CID: 46735558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.555404
• LogD (pH = 7.4): -3.7962558
• Log P: 0.7650567
• Molar Refractivity: 54.5669 cm^3
• Polarizability: 21.872458 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false