5-methyl-2-(piperidin-3-ylmethyl)pyridine dihydrochloride

• ChemBase ID: 63027
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: n1c(CC2CNCCC2)ccc(c1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(nc1)CC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c1-10-4-5-12(14-8-10)7-11-3-2-6-13-9-11;;/h4-5,8,11,13H,2-3,6-7,9H2,1H3;2*1H
• InChIKey: HEUKDADISUQSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-3-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 5-methyl-2-(piperidin-3-ylmethyl)pyridine dihydrochloride
• Synonyms: 5-Methyl-2-piperidin-3-ylmethyl-pyridine dihydrochloride

Database IDs

• MDL Number: MFCD21606259
• PubChem SID: 162028766
• PubChem CID: 71298984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4756991
• LogD (pH = 7.4): -0.8569503
• Log P: 1.770498
• Molar Refractivity: 58.4635 cm^3
• Polarizability: 22.986938 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false