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

• ChemBase ID: 287467
• Molecular Formular: C10H26N2O10S2
• Molecular Mass: 398.45084
• Monoisotopic Mass: 398.10288704
• SMILES: O=S(=O)(CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1)O.O.O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O.O.O
• InChI: InChI=1S/C10H22N2O8S2.2H2O/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);2*1H2
• InChIKey: PDSOJBZKKTTWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid dihydrate
• IUPAC Traditional name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid dihydrate
• Synonyms: 3,3'-(Piperazine-1,4-diyl)bis(2-hydroxypropane-1-sulfonic acid) dihydrate

Database IDs

• CAS Number: 918131-36-9
• MDL Number: MFCD00038350
• PubChem SID: 180672998
• PubChem CID: 18528807

CALCULATED PROPERTIES

• Acid pKa: -1.244722
• H Acceptors: 10
• H Donor: 4
• 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

PROPERTIES

Product Information

• Purity: 95+%