iron(3+) ion triammonium dihydroxymethanetricarboxylate

• ChemBase ID: 295191
• Molecular Formular: C8H14FeN3O14
• Molecular Mass: 432.05346
• Monoisotopic Mass: 431.98251464
• SMILES: [Fe+3].C(=O)(C(C(=O)[O-])(C(=O)[O-])O)[O-].[NH4+].C(=O)(C(C(=O)[O-])(C(=O)[O-])O)[O-].[NH4+].[NH4+]
• Canonical SMILES: [O-]C(=O)C(C(=O)[O-])(C(=O)[O-])O.[O-]C(=O)C(C(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+].[Fe+3]
• InChI: InChI=1S/2C4H4O7.Fe.3H3N/c2*5-1(6)4(11,2(7)8)3(9)10;;;;/h2*11H,(H,5,6)(H,7,8)(H,9,10);;3*1H3/q;;+3;;;/p-3
• InChIKey: AFCITMDNAUVYKS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion triammonium dihydroxymethanetricarboxylate
• IUPAC Traditional name: iron(3+) ion triammonium dihydroxymethanetricarboxylate
• Synonyms: Ammonium ferric citrate; Ferric ammonium citrate; Ammonium iron(III) citrate, brown; 柠檬酸铁(III)铵, 棕色

Database IDs

• CAS Number: 1185-57-5
• EC Number: 214-686-6
• MDL Number: MFCD00013099
• Merck Index: 144017
• PubChem SID: 180680722
• PubChem CID: 73995015

CALCULATED PROPERTIES

• Acid pKa: 1.724898
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -7.073754
• LogD (pH = 7.4): -10.624641
• Log P: -1.1879561
• Molar Refractivity: 59.0368 cm^3
• Polarizability: 10.613116 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• RTECS: GE7540000
• TSCA Listed: 是