λ1-rhodium(1+) ion 3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 135714
• Molecular Formular: C25H39BF4NO2P2Rh
• Molecular Mass: 637.2402948
• Monoisotopic Mass: 637.15402503
• SMILES: [B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)C1=C(C(=O)N(C1=O)C)P1[C@@H](CC[C@H]1C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.C[C@@H]1CC[C@H](P1C1=C(P2[C@H](C)CC[C@H]2C)C(=O)N(C1=O)C)C.[Rh+]
• InChI: InChI=1S/C17H27NO2P2.C8H12.BF4.Rh/c1-10-6-7-11(2)21(10)14-15(17(20)18(5)16(14)19)22-12(3)8-9-13(22)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h10-13H,6-9H2,1-5H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t10-,11-,12-,13-;;;/m1.../s1
• InChIKey: QCRUTDCTICXOLE-QWCVTFIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion 3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene 3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1-methylpyrrole-2,5-dione tetrafluoroborate
• Synonyms: catASium® MN(R)Rh; 2,3-Bis[(2R,5R)-2,5-dimethylphospholanyl]malein-N-methylimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (-)-2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-methylmaleimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 2,3-双[(2R,5R)-2,5-二甲基磷烷基]马来酰-N-甲基亚胺(1,5-环辛二烯)四氟硼酸铑(I); (-)-2,3-双[(2R,5R)-2,5-二甲基磷]-N-甲基马来酰亚胺(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 821793-41-3
• PubChem SID: 162229987
• PubChem CID: 71309390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5452949
• LogD (pH = 7.4): 0.5462873
• Log P: 0.5463
• Molar Refractivity: 102.4211 cm^3
• Polarizability: 36.342 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (31P-NMR); 98%
• Empirical Formula (Hill Notation): C25H39BF4NO2P2Rh

DETAILS

Sigma Aldrich - 669598

General description
sold in collaboration with Solvias AG
Packaging
100 mg in glass bottle
Application
Essential Elements for Asymmetric Hydrogenations
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH