2-bromo-1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 163057
• Molecular Formular: C12H14BrNO3S
• Molecular Mass: 332.21346
• Monoisotopic Mass: 330.98777631
• SMILES: c1c(ccc(c1)C(=O)CBr)S(=O)(=O)N1CCCC1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H14BrNO3S/c13-9-12(15)10-3-5-11(6-4-10)18(16,17)14-7-1-2-8-14/h3-6H,1-2,7-9H2
• InChIKey: DNFXLQROGLQKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethanone
• Synonyms: 1-[[4-(Bromoacetyl)phenyl]sulfonyl]pyrrolidine; 2-Bromo-1-[4-(1-pyrrolidinylsulfonyl)phenyl] ethanone; 2-bromo-1-[4-(pyrrolidin-1-ylsulfonyl)phenyl]ethanone

Database IDs

• CAS Number: 58722-38-6
• MDL Number: MFCD06356470
• PubChem SID: 162257192
• PubChem CID: 2497494

CALCULATED PROPERTIES

• Acid pKa: 15.079636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7129128
• LogD (pH = 7.4): 1.7129128
• Log P: 1.7129128
• Molar Refractivity: 73.6898 cm^3
• Polarizability: 28.79437 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B686865

A neurotropic and psychotropic agent.

REFERENCES

• Ertl. P., et al.: J. Med. Chem., 43, 3714 (2000)
• Bingham, A.H., et al.: Bioorg. Med. Chem. Lett., 14, 409 (2000)