λ2-iron(2+) ion 3-[(dioxo-4,5-dihydro-3H-1,2,4-triazol-4-yl)methyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 156453
• Molecular Formular: C13H11FeN3O2
• Molecular Mass: 297.09034
• Monoisotopic Mass: 297.02006411
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)CN1C(=O)N=NC1=O.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.O=C1N=NC(=O)N1CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C8H6N3O2.C5H5.Fe/c12-7-9-10-8(13)11(7)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2;1-5H;/q2*-1;+2
• InChIKey: PKOQLWGZTUJUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(dioxo-4,5-dihydro-3H-1,2,4-triazol-4-yl)methyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(dioxo-1,2,4-triazol-4-yl)methyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: FMTAD; 4-Ferrocenylmethyl-1,2.4-triazoline-3,5-dione; 4-二茂铁基甲基-1,2.4-三唑啉-3,5-二酮

Database IDs

• CAS Number: 640297-29-6
• MDL Number: MFCD16652554
• PubChem SID: 162250591
• PubChem CID: 71312322

CALCULATED PROPERTIES

• Acid pKa: 15.9812
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37675008
• LogD (pH = 7.4): 0.37675008
• Log P: 1.9515
• Molar Refractivity: 43.3515 cm^3
• Polarizability: 16.556892 Å^3
• Polar Surface Area: 62.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C13H11FeN3O2

DETAILS

Sigma Aldrich - 69161

Application
Derivatization reagent for the determination of vitamin D analogs in ESI.