sodium 2-hydroxypentanedioate

• ChemBase ID: 797392
• Molecular Formular: C5H6NaO5-
• Molecular Mass: 169.08791
• Monoisotopic Mass: 169.01129257
• SMILES: C(=O)(C(CCC(=O)[O-])O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCC(C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C5H8O5.Na/c6-3(5(9)10)1-2-4(7)8;/h3,6H,1-2H2,(H,7,8)(H,9,10);/q;+1/p-2
• InChIKey: TZUOJYBASJTDDR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxypentanedioate
• IUPAC Traditional name: sodium α-hydroxyglutarate
• Synonyms: SodiuM (R)-2-hydroxypentanedioate

Database IDs

• CAS Number: 103404-90-6

CALCULATED PROPERTIES

• LogD (pH = 7.4): -7.3476586
• Log P: -0.8249802
• Molar Refractivity: 51.3044 cm^3
• Polarizability: 11.659656 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.276486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3875756

PROPERTIES

Product Information

• Purity: 97%