λ2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1R)-1-[(diphenylphosphanyl)(methyl)amino]ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140532
• Molecular Formular: C37H35FeNP2
• Molecular Mass: 611.473022
• Monoisotopic Mass: 611.15941089
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](N(P(c1ccccc1)c1ccccc1)C)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C32H30NP2.C5H5.Fe/c1-26(33(2)35(29-20-11-5-12-21-29)30-22-13-6-14-23-30)31-24-15-25-32(31)34(27-16-7-3-8-17-27)28-18-9-4-10-19-28;1-2-4-5-3-1;/h3-26H,1-2H3;1-5H;/q2*-1;+2/t26-;;/m1../s1
• InChIKey: STLJTGUMBHDDBX-FBHGDYMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1R)-1-[(diphenylphosphanyl)(methyl)amino]ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1R)-1-[(diphenylphosphanyl)(methyl)amino]ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Methyl-BoPhoz; (1R)-1-(Diphenylphosphino)-2-[(1R)-1-[(diphenylphosphino)methylamino]ethyl]ferrocene; (R)-N-Methyl-N-diphenylphosphino-1-[(S)-2-diphenylphosphino)ferrocenyl]ethylamine; (1S)-1-(Diphenylphosphino)-2-[(1S)-1-[(diphenylphosphino)methylamino]ethyl]ferrocene; (S)-N-Methyl-N-diphenylphosphino-1-[(R)-2-(diphenylphosphino)ferrocenyl]ethylamine; (1R)-1-(二苯膦基)-2-[(1R)-1-[(二苯膦基)甲基氨基]乙基]二茂铁; (R)-N-二苯基膦-N-甲基-(S)-2-(二苯基膦)二茂铁基乙胺; (1S)-1-(二苯膦基)-2-[(1S)-1-[(二苯膦基)甲基氨基]乙基]二茂铁; (S)-N-二苯基膦-N-甲基-1-[R-2-(二苯基膦)二茂铁]乙基胺

Database IDs

• CAS Number: 406681-09-2; 406680-94-2
• MDL Number: MFCD05865220
• PubChem SID: 162234776
• PubChem CID: 71310450

CALCULATED PROPERTIES

• Acid pKa: 12.878757
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.610343
• LogD (pH = 7.4): 6.810254
• Log P: 8.7437
• Molar Refractivity: 150.2953 cm^3
• Polarizability: 59.73318 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104.1-109.2 °C; 108.7-113.6 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C37H35FeNP2

DETAILS

Sigma Aldrich - 682314

Application
Efficient ligand for asymmetric hydrogenation
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US6590115 and any patents arising therefrom apply.

Sigma Aldrich - 682322

Application
Efficient ligand for asymmetric hydrogenation
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US6590115 and any patents arising therefrom apply.