1-[3,5-bis(trifluoromethyl)phenyl]-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 141343
• Molecular Formular: C24H27F6NO2P2
• Molecular Mass: 537.4146212
• Monoisotopic Mass: 537.14212169
• SMILES: C[C@@H]1CC[C@H](P1C1=C(C(=O)N(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)P1[C@@H](CC[C@H]1C)C)C
• Canonical SMILES: C[C@@H]1CC[C@H](P1C1=C(P2[C@H](C)CC[C@H]2C)C(=O)N(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C24H27F6NO2P2/c1-12-5-6-13(2)34(12)19-20(35-14(3)7-8-15(35)4)22(33)31(21(19)32)18-10-16(23(25,26)27)9-17(11-18)24(28,29)30/h9-15H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1
• InChIKey: UPIFPFNHJKOVCW-KBUPBQIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]pyrrole-2,5-dione
• Synonyms: catASium® MNXylF(R); 3,4-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione; 2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-[3,5-bis(trifluoromethyl)-phenyl]maleimide; 3,4-双[(2R,5R)-2,5-二甲基磷烷基]-1-[3,5-双(三氟甲基)苯基]-1H-吡咯-2,5-二酮; 2,3-双[(2R,5R)-2,5-二甲基磷]-N-[3,5-双(三氟甲基)-苯基]马来酰亚胺

Database IDs

• CAS Number: 1133149-41-3
• MDL Number: MFCD10566958
• PubChem SID: 162235577
• PubChem CID: 53485845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9933808
• LogD (pH = 7.4): 3.9935973
• Log P: 3.9936
• Molar Refractivity: 134.1461 cm^3
• Polarizability: 46.417732 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (31P-NMR); 98%
• Empirical Formula (Hill Notation): C24H27F6NO2P2

DETAILS

Sigma Aldrich - 670030

General description
sold in collaboration with Solvias AG
Packaging
100, 500 mg in glass bottle
Application
Essential Elements for Asymmetric Hydrogenations
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH