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

• ChemBase ID: 61991
• Molecular Formular: C13H20BrClN2
• Molecular Mass: 319.6683
• Monoisotopic Mass: 318.04983833
• SMILES: N1(CC(c2ncc(cc2)Br)CCC1)C(C)C.Cl
• Canonical SMILES: Brc1ccc(nc1)C1CCCN(C1)C(C)C.Cl
• InChI: InChI=1S/C13H19BrN2.ClH/c1-10(2)16-7-3-4-11(9-16)13-6-5-12(14)8-15-13;/h5-6,8,10-11H,3-4,7,9H2,1-2H3;1H
• InChIKey: NIHOFZPSGAUPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605771
• PubChem SID: 162027730
• PubChem CID: 71298537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18289873
• LogD (pH = 7.4): 1.3533808
• Log P: 3.0716124
• Molar Refractivity: 70.8551 cm^3
• Polarizability: 27.587742 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