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

• ChemBase ID: 62354
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: N1(CCC(c2ncc(cc2)Br)CC1)C(C)C
• Canonical SMILES: Brc1ccc(nc1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C13H19BrN2/c1-10(2)16-7-5-11(6-8-16)13-4-3-12(14)9-15-13/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: OUQDUTRBWMNWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381572
• PubChem SID: 162028093
• PubChem CID: 59543454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.39303532
• LogD (pH = 7.4): 1.0658482
• Log P: 2.915705
• Molar Refractivity: 71.0091 cm^3
• Polarizability: 27.588247 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