1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperazine

• ChemBase ID: 22579
• Molecular Formular: C12H17BrN2O2S
• Molecular Mass: 333.24458
• Monoisotopic Mass: 332.01941079
• SMILES: N1(CCNCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)C
• Canonical SMILES: Cc1cc(c(cc1N1CCNCC1)Br)S(=O)(=O)C
• InChI: InChI=1S/C12H17BrN2O2S/c1-9-7-12(18(2,16)17)10(13)8-11(9)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3
• InChIKey: LQGLNCQPMBCRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperazine
• IUPAC Traditional name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperazine
• Synonyms: 1-[(5-Bromo-2-methyl-4-methylsulfonyl)phenyl]-piperazine

Database IDs

• MDL Number: MFCD09264560
• PubChem SID: 160985886
• PubChem CID: 26597953

CALCULATED PROPERTIES

• Acid pKa: 19.688581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2129285
• LogD (pH = 7.4): 0.4187381
• Log P: 1.6678438
• Molar Refractivity: 77.9096 cm^3
• Polarizability: 30.206703 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 oC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false