5-bromo-2-(1-methylpiperidin-3-yl)pyridine hydrochloride

• ChemBase ID: 61990
• Molecular Formular: C11H16BrClN2
• Molecular Mass: 291.61514
• Monoisotopic Mass: 290.0185382
• SMILES: n1c(C2CN(CCC2)C)ccc(c1)Br.Cl
• Canonical SMILES: CN1CCCC(C1)c1ccc(cn1)Br.Cl
• InChI: InChI=1S/C11H15BrN2.ClH/c1-14-6-2-3-9(8-14)11-5-4-10(12)7-13-11;/h4-5,7,9H,2-3,6,8H2,1H3;1H
• InChIKey: VJKKIPDTQDCBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1-methylpiperidin-3-yl)pyridine hydrochloride
• IUPAC Traditional name: 5-bromo-2-(1-methylpiperidin-3-yl)pyridine hydrochloride
• Synonyms: 5-Bromo-1'-methyl-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl hydrochloride

Database IDs

• MDL Number: MFCD21605770
• PubChem SID: 162027729
• PubChem CID: 71298536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6404457
• LogD (pH = 7.4): 1.0953168
• Log P: 2.2982295
• Molar Refractivity: 61.6877 cm^3
• Polarizability: 23.931364 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false