λ2-iron(2+) ion 3-{1H-imidazo[4,5-b]pyridin-2-yl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 298929
• Molecular Formular: C16H13FeN3
• Molecular Mass: 303.13952
• Monoisotopic Mass: 303.04588493
• SMILES: [nH]1c(nc2ncccc12)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC(=C1)c1nc2c([nH]1)cccn2.[Fe+2]
• InChI: InChI=1S/C11H8N3.C5H5.Fe/c1-2-5-8(4-1)10-13-9-6-3-7-12-11(9)14-10;1-2-4-5-3-1;/h1-7H,(H,12,13,14);1-5H;/q2*-1;+2
• InChIKey: QLPNEJBVKHZVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{1H-imidazo[4,5-b]pyridin-2-yl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{1H-imidazo[4,5-b]pyridin-2-yl}cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 2-Ferrocenyl-3H-imidazo[4,5-b]pyridine; 2-二茂铁-3H-咪唑并[4,5-b]吡啶

Database IDs

• MDL Number: MFCD20265358
• PubChem SID: 180684460
• PubChem CID: 73995997

CALCULATED PROPERTIES

• Acid pKa: 9.886851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7851784
• LogD (pH = 7.4): 1.7847834
• Log P: 2.7977
• Molar Refractivity: 65.143 cm^3
• Polarizability: 21.744652 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%