1-(2-bromo-4-methanesulfonylphenyl)piperazine

• ChemBase ID: 12265
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)Br
• Canonical SMILES: Brc1cc(ccc1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: ZDVVWFZPPZXANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-methanesulfonylphenyl)piperazine
• IUPAC Traditional name: 1-(2-bromo-4-methanesulfonylphenyl)piperazine
• Synonyms: 1-[2-Bromo-4-(methylsulfonyl)phenyl]piperazine; 1-[2-Bromo-4-(methylsulphonyl)phenyl]piperazine

Database IDs

• CAS Number: 849035-69-4
• MDL Number: MFCD04037932
• PubChem SID: 160975572
• PubChem CID: 2761063

CALCULATED PROPERTIES

• Acid pKa: 19.745432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.705151
• LogD (pH = 7.4): -0.060278002
• Log P: 1.1544225
• Molar Refractivity: 72.8684 cm^3
• Polarizability: 28.459568 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false