3-(pyrrolidin-1-yl)piperidine dihydrochloride

• ChemBase ID: 31584
• Molecular Formular: C9H20Cl2N2
• Molecular Mass: 227.1745
• Monoisotopic Mass: 226.10035401
• SMILES: N1(C2CNCCC2)CCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2.2ClH/c1-2-7-11(6-1)9-4-3-5-10-8-9;;/h9-10H,1-8H2;2*1H
• InChIKey: SOQCKIXFFBCWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)piperidine dihydrochloride
• Synonyms: 3-Pyrrolidin-1-yl-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD11506595
• PubChem SID: 160994891
• PubChem CID: 46736524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.545872
• LogD (pH = 7.4): -2.2679152
• Log P: 0.69712806
• Molar Refractivity: 47.4647 cm^3
• Polarizability: 18.918522 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