3-bromo-5-[(piperidin-1-yl)methyl]pyridine

• ChemBase ID: 797399
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: n1cc(cc(c1)CN1CCCCC1)Br
• Canonical SMILES: Brc1cncc(c1)CN1CCCCC1
• InChI: InChI=1S/C11H15BrN2/c12-11-6-10(7-13-8-11)9-14-4-2-1-3-5-14/h6-8H,1-5,9H2
• InChIKey: ZFVCJTZTBBYGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-bromo-5-(piperidin-1-ylmethyl)pyridine
• Synonyms: 3-BroMo-5-(piperidin-1-ylMethyl)pyridine

Database IDs

• CAS Number: 866327-70-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69969827
• LogD (pH = 7.4): 2.1358695
• Log P: 2.316089
• Molar Refractivity: 62.2086 cm^3
• Polarizability: 24.00139 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%