iron(2+) ion bis(pyridine-3-carboxylate)

• ChemBase ID: 108566
• Molecular Formular: C12H8FeN2O4
• Molecular Mass: 300.04792
• Monoisotopic Mass: 299.98334425
• SMILES: [Fe+2].[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1
• Canonical SMILES: [O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[Fe+2]
• InChI: InChI=1S/2C6H5NO2.Fe/c2*8-6(9)5-2-1-3-7-4-5;/h2*1-4H,(H,8,9);/q;;+2/p-2
• InChIKey: SLSOHEBQPQLNCI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(2+) ion bis(pyridine-3-carboxylate)
• IUPAC Traditional name: iron ion(2+) dinicotinate
• Synonyms: FERROUS NICOTINATE

Database IDs

• CAS Number: 10361-13-4
• PubChem SID: 162095640
• PubChem CID: 82583

CALCULATED PROPERTIES

• Acid pKa: 2.7856104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• Molar Refractivity: 41.9944 cm^3
• Polarizability: 11.701749 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207885

MP Biomedicals Rare Chemical collection