4-(2-hydroxyethyl)-1-(2-sulfonatoethyl)piperazin-1-ium

• ChemBase ID: 127658
• Molecular Formular: C8H18N2O4S
• Molecular Mass: 238.30452
• Monoisotopic Mass: 238.09872807
• SMILES: OCCN1CC[NH+](CCS(=O)(=O)[O-])CC1
• Canonical SMILES: OCCN1CC[NH+](CC1)CCS(=O)(=O)[O-]
• InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
• InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-1-(2-sulfonatoethyl)piperazin-1-ium
• IUPAC Traditional name: hepes
• Synonyms: HEPES; HEPES

Database IDs

• CAS Number: 7365-45-9
• PubChem SID: 162221976
• PubChem CID: 23831; 3275884
• CHEBI ID: 42334
• Chemspider ID: 22278
• Unique Ingredient Identifier: RWW266YE9I
• Wikipedia Title: HEPES

CALCULATED PROPERTIES

• Acid pKa: -1.3356507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1127214
• LogD (pH = 7.4): -3.2495832
• Log P: -3.111727
• Molar Refractivity: 66.912 cm^3
• Polarizability: 22.968948 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 40 g/100 ml (20°C) in water
• Apperance: white crystalline powder
• Melting Point: >234-238°C (453-457K)
• Flash Point: Non-flammable.
• Density: Not applicable
• pKa: 7.5

Safety Information

• RTECS: TY2900000
• Risk Statements: R36, R37, R38.
• Safety Statements: S26, S36.
• Main Hazard: Irritant.
• NFPA704:
  

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