2-bromo-6-[1-(propan-2-yl)piperidin-3-yl]pyridine

• ChemBase ID: 62076
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: N1(CC(c2nc(Br)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCC(C1)c1cccc(n1)Br)C
• InChI: InChI=1S/C13H19BrN2/c1-10(2)16-8-4-5-11(9-16)12-6-3-7-13(14)15-12/h3,6-7,10-11H,4-5,8-9H2,1-2H3
• InChIKey: BSQBPZQNXYQCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691490
• PubChem SID: 162027815
• PubChem CID: 66509897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1517293
• LogD (pH = 7.4): 2.839459
• Log P: 3.2771344
• Molar Refractivity: 71.6973 cm^3
• Polarizability: 27.639364 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