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

• ChemBase ID: 155406
• Molecular Formular: C10H24N2O9S2
• Molecular Mass: 380.43556
• Monoisotopic Mass: 380.09232236
• SMILES: C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O.O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O.O
• InChI: InChI=1S/C10H22N2O8S2.H2O/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);1H2
• InChIKey: VPTYCVRYPYNQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid hydrate
• IUPAC Traditional name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid hydrate
• Synonyms: POPSO hydrate; Piperazine-1,4-bis(2-hydroxypropanesulfonic acid) dihydrate; Piperazine-N,N′-bis(2-hydroxypropanesulfonic acid); POPSO 水合物; 哌嗪-1,4-双(2-羟基丙磺酸) 二水合物; 哌嗪-N,N′-双(2-羟基丙磺酸)

Database IDs

• CAS Number: 68189-43-5(anhydrous)
• Beilstein Number: 842252
• PubChem SID: 24898407; 162249544
• PubChem CID: 71312128

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

Physical Property

• pKa: 7.8 (25°C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (titration)
• Useful pH Range: 7.2 - 8.5
• Empirical Formula (Hill Notation): C10H22N2O8S2 · xH2O