1-(5-bromopyridin-3-yl)-4-methanesulfonylpiperazine

• ChemBase ID: 797037
• Molecular Formular: C10H14BrN3O2S
• Molecular Mass: 320.20606
• Monoisotopic Mass: 318.9990097
• SMILES: C1CN(CCN1c1cncc(c1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1cncc(c1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C10H14BrN3O2S/c1-17(15,16)14-4-2-13(3-5-14)10-6-9(11)7-12-8-10/h6-8H,2-5H2,1H3
• InChIKey: RDFPXKIHSLWMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-3-yl)-4-methanesulfonylpiperazine
• IUPAC Traditional name: 1-(5-bromopyridin-3-yl)-4-methanesulfonylpiperazine
• Synonyms: 1-(5-BroMopyridin-3-yl)-4-(Methylsulfonyl)piperazine

Database IDs

• CAS Number: 1333319-57-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1925285
• LogD (pH = 7.4): 0.20130922
• Log P: 0.2014226
• Molar Refractivity: 69.8748 cm^3
• Polarizability: 27.31855 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%