disodium 3-carboxy-3-hydroxypentanedioate

• ChemBase ID: 111105
• Molecular Formular: C6H6Na2O7
• Molecular Mass: 236.08718
• Monoisotopic Mass: 235.99089109
• SMILES: [Na+].[Na+].OC(=O)C(O)(CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2
• InChIKey: CEYULKASIQJZGP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-carboxy-3-hydroxypentanedioate
• IUPAC Traditional name: dipotassium 3-carboxy-3-hydroxypentanedioate
• Synonyms: SODIUM HYDROGENCITRATE SESQUIHYDRATE

Database IDs

• CAS Number: 144-33-2
• PubChem SID: 162096229
• PubChem CID: 8950

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true