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

• ChemBase ID: 133696
• Molecular Formular: C8H19N2NaO5S
• Molecular Mass: 278.30163
• Monoisotopic Mass: 278.091237
• SMILES: C1CN(CCN1CCO)CCS(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: OCCN1CCN(CC1)CCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C8H18N2O4S.Na.H2O/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);;1H2/q;+1;/p-1
• InChIKey: ZNJHFNUEQDVFCJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate hydrate
• Synonyms: HEPES sodium salt hydrate; N-(2-羟乙基)哌嗪-N′-(2-乙磺酸) 半钠盐; HEPES 钠盐 水合物

Database IDs

• CAS Number: 75277-39-3
• EC Number: 278-169-7
• MDL Number: MFCD00150464
• PubChem SID: 24895161; 162227973
• PubChem CID: 71308703

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

• 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: ≥99% (titration)
• pH Range: 6.8 - 8.2