bis((2S,5S)-1-cyclopentyl-2,5-diethylphospholane); dimethyliron

• ChemBase ID: 140155
• Molecular Formular: C28H56FeP2
• Molecular Mass: 510.536762
• Monoisotopic Mass: 510.32066255
• SMILES: CC[C@@H]1P([C@H](CC1)CC)C1CCCC1.CC[C@@H]1P([C@H](CC1)CC)C1CCCC1.C[Fe]C
• Canonical SMILES: CC[C@H]1CC[C@@H](P1C1CCCC1)CC.CC[C@H]1CC[C@@H](P1C1CCCC1)CC.C[Fe]C
• InChI: InChI=1S/2C13H25P.2CH3.Fe/c2*1-3-11-9-10-12(4-2)14(11)13-7-5-6-8-13;;;/h2*11-13H,3-10H2,1-2H3;2*1H3;/t2*11-,12-;;;/m00.../s1
• InChIKey: CPUKIDAUDCWIRT-ABLBMNRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S,5S)-1-cyclopentyl-2,5-diethylphospholane); dimethyliron
• IUPAC Traditional name: bis((2S,5S)-1-cyclopentyl-2,5-diethylphospholane); dimethyliron
• Synonyms: S,S-Et-Ferrocelane™; 1,1′-Bis[(2S,5S)-2,5-diethylphospholano]ferrocene; 1,1′-双[(2S,5S)-2,5-二乙基膦烷基]二茂铁

Database IDs

• CAS Number: 436863-50-2
• PubChem SID: 24885608; 162234399
• PubChem CID: 71310381

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1727445
• LogD (pH = 7.4): 3.1753054
• Log P: 3.6926
• Molar Refractivity: 68.7924 cm^3
• Polarizability: 25.957273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89-91 °C
• Optical Rotation: [α]20/D -382°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C26H40FeP2

DETAILS

Sigma Aldrich - 681008

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Ferrocelane is a trademark of Kanata Chemical Technologies, Inc.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands