4-(pyrrolidin-1-yl)piperidine dihydrochloride

• ChemBase ID: 48007
• Molecular Formular: C9H20Cl2N2
• Molecular Mass: 227.1745
• Monoisotopic Mass: 226.10035401
• SMILES: N1(C2CCNCC2)CCCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2.2ClH/c1-2-8-11(7-1)9-3-5-10-6-4-9;;/h9-10H,1-8H2;2*1H
• InChIKey: GRFMIOMNQWEWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)piperidine dihydrochloride
• Synonyms: 4-(1-Pyrrolidinyl)piperidine dihydrochloride

Database IDs

• CAS Number: 5004-07-9
• MDL Number: MFCD00035294
• PubChem SID: 162052770
• PubChem CID: 21115585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.8419986
• LogD (pH = 7.4): -3.8280241
• Log P: 0.23972513
• Molar Refractivity: 47.6855 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