2-bromo-6-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride

• ChemBase ID: 46824
• Molecular Formular: C12H18BrClN2O
• Molecular Mass: 321.64112
• Monoisotopic Mass: 320.02910289
• SMILES: n1c(Br)cccc1OCCC1CNCCC1.Cl
• Canonical SMILES: Brc1cccc(n1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C12H17BrN2O.ClH/c13-11-4-1-5-12(15-11)16-8-6-10-3-2-7-14-9-10;/h1,4-5,10,14H,2-3,6-9H2;1H
• InChIKey: VZKNJDSSDQEXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-6-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride
• Synonyms: 2-Bromo-6-[2-(3-piperidinyl)ethoxy]pyridine hydrochloride

Database IDs

• MDL Number: MFCD13560711
• PubChem SID: 162051587
• PubChem CID: 56830601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5187605
• LogD (pH = 7.4): -0.14271
• Log P: 2.7155619
• Molar Refractivity: 68.7182 cm^3
• Polarizability: 26.613005 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false