4-[4-(2-hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid

• ChemBase ID: 288339
• Molecular Formular: C10H22N2O4S
• Molecular Mass: 266.35768
• Monoisotopic Mass: 266.13002819
• SMILES: O=S(=O)(CCCCN1CCN(CCO)CC1)O
• Canonical SMILES: OCCN1CCN(CC1)CCCCS(=O)(=O)O
• InChI: InChI=1S/C10H22N2O4S/c13-9-8-12-6-4-11(5-7-12)3-1-2-10-17(14,15)16/h13H,1-10H2,(H,14,15,16)
• InChIKey: LOJNFONOHINEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
• IUPAC Traditional name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
• Synonyms: 4-(4-(2-Hydroxyethyl)piperazin-1-yl)butane-1-sulfonic acid

Database IDs

• CAS Number: 161308-36-7
• MDL Number: MFCD00677124
• PubChem SID: 180673870
• PubChem CID: 9965191

CALCULATED PROPERTIES

• Acid pKa: -0.77452606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.534451
• LogD (pH = 7.4): -2.5862124
• Log P: -2.5355396
• Molar Refractivity: 66.5268 cm^3
• Polarizability: 26.780624 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%