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

• ChemBase ID: 48654
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: N1(c2ncc(cc2)Br)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cn1)Br
• InChI: InChI=1S/C11H15BrN2/c1-9-3-2-6-14(8-9)11-5-4-10(12)7-13-11/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: ACFQFNIACWNIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(3-methylpiperidin-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(3-methylpiperidin-1-yl)pyridine
• Synonyms: 1-(5-Bromo-2-pyridinyl)-3-methylpiperidine

Database IDs

• MDL Number: MFCD13561941
• PubChem SID: 162053417
• PubChem CID: 53408171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3861866
• LogD (pH = 7.4): 3.4414115
• Log P: 3.4421663
• Molar Refractivity: 62.8796 cm^3
• Polarizability: 23.64057 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