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

• ChemBase ID: 141345
• Molecular Formular: C24H33NO2P2
• Molecular Mass: 429.471842
• Monoisotopic Mass: 429.19865256
• SMILES: Cc1cc(cc(c1)N1C(=O)C(=C(C1=O)P1[C@@H](CC[C@H]1C)C)P1[C@@H](CC[C@H]1C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1C(=O)C(=C(C1=O)P1[C@H](C)CC[C@H]1C)P1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C24H33NO2P2/c1-14-11-15(2)13-20(12-14)25-23(26)21(28-16(3)7-8-17(28)4)22(24(25)27)29-18(5)9-10-19(29)6/h11-13,16-19H,7-10H2,1-6H3/t16-,17-,18-,19-/m1/s1
• InChIKey: ODYDZUFLMKTRIF-NCXUSEDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1044553-58-3
• MDL Number: MFCD10566953
• PubChem SID: 162235579
• PubChem CID: 53485849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1621637
• LogD (pH = 7.4): 3.162397
• Log P: 3.1624
• Molar Refractivity: 132.2811 cm^3
• Polarizability: 47.595215 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (31P-NMR); 98%
• Empirical Formula (Hill Notation): C24H33NO2P2

DETAILS

Sigma Aldrich - 669814

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