4-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride

• ChemBase ID: 47951
• Molecular Formular: C10H22Cl2N2
• Molecular Mass: 241.20108
• Monoisotopic Mass: 240.11600407
• SMILES: N1(CC2CCNCC2)CCCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH/c1-2-8-12(7-1)9-10-3-5-11-6-4-10;;/h10-11H,1-9H2;2*1H
• InChIKey: NOSKZLBNQLEUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride
• Synonyms: 4-(1-Pyrrolidinylmethyl)piperidine dihydrochloride

Database IDs

• CAS Number: 780756-54-9
• MDL Number: MFCD12407023
• PubChem SID: 162052714
• PubChem CID: 23153021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0216784
• LogD (pH = 7.4): -5.1020236
• Log P: 0.70032585
• Molar Refractivity: 52.5035 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false