potassium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonate

• ChemBase ID: 133329
• Molecular Formular: C8H17KN2O4S
• Molecular Mass: 276.39488
• Monoisotopic Mass: 276.05460971
• SMILES: C1CN(CCN1CCO)CCS(=O)(=O)[O-].[K+]
• Canonical SMILES: OCCN1CCN(CC1)CCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H18N2O4S.K/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1
• InChIKey: KWURIFKZTJGMFD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonate
• IUPAC Traditional name: potassium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
• Synonyms: HEPES potassium salt; 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid potassium salt; N-(2-Hydroxyethyl)piperazine-N′-(2-ethanesulfonic acid) potassium salt; 4-(2-羟乙基)哌嗪-1-乙磺酸 钾盐; N-(2-羟乙基)哌嗪-N′-(2-乙磺酸) 钾盐; HEPES 钾盐

Database IDs

• CAS Number: 82207-62-3
• MDL Number: MFCD00043438
• PubChem SID: 162227606; 24895405
• PubChem CID: 23702134

CALCULATED PROPERTIES

• Acid pKa: -1.3356507
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1127214
• LogD (pH = 7.4): -3.2495832
• Log P: -3.111727
• Molar Refractivity: 55.8951 cm^3
• Polarizability: 23.015087 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• pKa: 7.5

Safety Information

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

Product Information

• Purity: ≥97.0% (dried material, NT); ≥99.5% (titration)
• Impurities: ≤1% water
• pH Range: 6.8 - 8.2
• Useful pH Range: 6.8 - 8.2
• Empirical Formula (Hill Notation): C8H17KN2O4S