5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione hydrate

• ChemBase ID: 78005
• Molecular Formular: C6H7FeO8
• Molecular Mass: 262.95998
• Monoisotopic Mass: 262.94902968
• SMILES: O1C(=O)C2(CC(=O)O[Fe]1OC(=O)C2)O.O
• Canonical SMILES: O=C1O[Fe]2OC(=O)CC(C1)(O)C(=O)O2.O
• 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: 5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione hydrate
• IUPAC Traditional name: 5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione hydrate
• Synonyms: Iron(III) citrate hydrate

Database IDs

• CAS Number: 3522-50-7
• PubChem SID: 162042841
• PubChem CID: 51341966

CALCULATED PROPERTIES

• Acid pKa: 11.86321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08860019
• LogD (pH = 7.4): -0.08861493
• Log P: -0.7886
• Molar Refractivity: 32.8411 cm^3
• Polarizability: 17.351368 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive