λ2-iron(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate

• ChemBase ID: 127861
• Molecular Formular: C6H6FeO7
• Molecular Mass: 245.95264
• Monoisotopic Mass: 245.94629003
• SMILES: [Fe+2].O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(CC(=O)O)O.[Fe+2]
• InChI: InChI=1S/C6H8O7.Fe/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/p-2
• InChIKey: APVZWAOKZPNDNR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate
• IUPAC Traditional name: λ^2-iron(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate
• Synonyms: Iron dicitrate; Iron(II) citrate; E585; Iron(II) citrate

Database IDs

• CAS Number: 23383-11-1
• PubChem SID: 162222178
• PubChem CID: 31889; 11064683
• CHEMBL: 1697745
• Chemspider ID: 9239835
• Wikipedia Title: Iron(II)_citrate

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

PROPERTIES

Physical Property

• Solubility: insoluble in water; soluble in ammonium hydroxide ; insoluble in alcohol, acetone
• Apperance: white crystals (monohydrate) ; reddish-brown scakes (decahydrate)
• Melting Point: 350 °C, decomp (monohydrate)