2-bromo-6-(piperidin-3-ylmethoxy)pyridine hydrochloride

• ChemBase ID: 47403
• Molecular Formular: C11H16BrClN2O
• Molecular Mass: 307.61454
• Monoisotopic Mass: 306.01345282
• SMILES: n1c(OCC2CNCCC2)cccc1Br.Cl
• Canonical SMILES: Brc1cccc(n1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C11H15BrN2O.ClH/c12-10-4-1-5-11(14-10)15-8-9-3-2-6-13-7-9;/h1,4-5,9,13H,2-3,6-8H2;1H
• InChIKey: VKZDRBMUOKYYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(piperidin-3-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-6-(piperidin-3-ylmethoxy)pyridine hydrochloride
• Synonyms: 2-Bromo-6-(3-piperidinylmethoxy)pyridine hydrochloride

Database IDs

• MDL Number: MFCD10698906
• PubChem SID: 162052166
• PubChem CID: 45786977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9093355
• LogD (pH = 7.4): -0.25171575
• Log P: 2.31255
• Molar Refractivity: 64.0184 cm^3
• Polarizability: 24.79023 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false