iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate hydrate

• ChemBase ID: 295157
• Molecular Formular: C6H7FeO8
• Molecular Mass: 262.95998
• Monoisotopic Mass: 262.94902968
• SMILES: OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].O
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.[Fe+3]
• InChI: InChI=1S/C6H8O7.Fe.H2O/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);;1H2/q;+3;/p-3
• InChIKey: AJVRSHNXSHMMCH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate hydrate
• IUPAC Traditional name: iron(3+) ion citrate hydrate
• Synonyms: Citric acid iron(III) salt; Ferric citrate; Iron(III) citrate hydrate; 柠檬酸铁(III)水合物

Database IDs

• CAS Number: 334024-15-6
• EC Number: 222-536-6
• MDL Number: MFCD00149617
• PubChem SID: 180680688
• PubChem CID: 22178220

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: Fe(III) 16.5-20%; Fe(II) max 5%