2-bromo-6-[1-(propan-2-yl)piperidin-4-yl]pyridine

• ChemBase ID: 62639
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: n1c(C2CCN(CC2)C(C)C)cccc1Br
• Canonical SMILES: CC(N1CCC(CC1)c1cccc(n1)Br)C
• InChI: InChI=1S/C13H19BrN2/c1-10(2)16-8-6-11(7-9-16)12-4-3-5-13(14)15-12/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: HGXISASHHSSCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[1-(propan-2-yl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 2-bromo-6-(1-isopropylpiperidin-4-yl)pyridine
• Synonyms: 6-Bromo-1'-isopropyl-1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl

Database IDs

• MDL Number: MFCD19691491
• PubChem SID: 162028378
• PubChem CID: 66509907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18919757
• LogD (pH = 7.4): 1.2660292
• Log P: 3.121227
• Molar Refractivity: 71.8513 cm^3
• Polarizability: 27.639868 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false