2-(piperidin-4-ylmethyl)pyridine hydrochloride

• ChemBase ID: 272205
• Molecular Formular: C11H17ClN2
• Molecular Mass: 212.71908
• Monoisotopic Mass: 212.10802623
• SMILES: N1CCC(Cc2ncccc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)Cc1ccccn1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c1-2-6-13-11(3-1)9-10-4-7-12-8-5-10;/h1-3,6,10,12H,4-5,7-9H2;1H
• InChIKey: KXLQQJNAIGTCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylmethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-ylmethyl)pyridine hydrochloride
• Synonyms: 2-(piperidin-4-ylmethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD18089527
• PubChem SID: 164328115
• PubChem CID: 50988040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3646631
• LogD (pH = 7.4): -1.601423
• Log P: 1.1791229
• Molar Refractivity: 53.4993 cm^3
• Polarizability: 21.220594 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%