iron(2+) ion 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 112573
• Molecular Formular: C12H12FeO2
• Molecular Mass: 244.06748
• Monoisotopic Mass: 244.01866712
• SMILES: [Fe+2].[CH-]1C=CC=C1.[C-]1(C=CC=C1)CC(=O)O
• Canonical SMILES: [CH-]1C=CC=C1.OC(=O)C[C-]1C=CC=C1.[Fe+2]
• InChI: InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
• InChIKey: MOUVOWJUMAKBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(2+) ion 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: iron ion(2+) 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: FERROCENYL ACETIC ACID

Database IDs

• CAS Number: 1287-16-7
• PubChem SID: 162097360
• PubChem CID: 6477725

CALCULATED PROPERTIES

• Acid pKa: 4.6724796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.023459066
• LogD (pH = 7.4): -1.7543607
• Log P: 1.6182
• Molar Refractivity: 33.0226 cm^3
• Polarizability: 12.910753 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224684

MP Biomedicals Rare Chemical collection