2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 66944
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: C(CN1CCN(CC1)S(=O)(=O)c1c(cccc1)N)O
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C12H19N3O3S/c13-11-3-1-2-4-12(11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
• InChIKey: RYQJSZOSQSLRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2-Aminobenzenesulfonyl)piperazin-1-yl]ethanol; 2-[4-(2-Aminobenzenesulfonyl)-piperazin-1-yl]ethanol

Database IDs

• CAS Number: 1154310-76-5
• MDL Number: MFCD09909717
• PubChem SID: 162032680
• PubChem CID: 43501318

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1774372
• LogD (pH = 7.4): -0.6582442
• Log P: -0.64527965
• Molar Refractivity: 75.0521 cm^3
• Polarizability: 29.244793 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%