2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid

• ChemBase ID: 53587
• Molecular Formular: C10H22N2O8S2
• Molecular Mass: 362.42028
• Monoisotopic Mass: 362.08175767
• SMILES: S(=O)(=O)(CC(CN1CCN(CC(CS(=O)(=O)O)O)CC1)O)O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O
• InChI: InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)
• InChIKey: LVQFQZZGTZFUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
• IUPAC Traditional name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
• Synonyms: 3,3'-(1,4-Piperazinediyl)bis(2-hydroxy-1-propanesulfonic acid); Piperazine-N,N'-bis[2-hydroxy-propane-3-sulfonic acid]; Piperazine-1,4-bis(2-hydroxypropanesulfonic acid); POPSO

Database IDs

• CAS Number: 68189-43-5
• MDL Number: MFCD00038350
• PubChem SID: 162058350
• PubChem CID: 109211

CALCULATED PROPERTIES

• LogD (pH = 5.5): -7.036612
• LogD (pH = 7.4): -7.1584487
• Log P: -6.1491137
• Molar Refractivity: 77.3358 cm^3
• Polarizability: 32.31129 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: -1.244722
• H Acceptors: 10
• H Donor: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 02151943

Free Acid
Crystalline
Useful pH range, 7.2-8.5
U.S. Patent No. 4,169,950