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1044553-58-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:141345 http://www.chembase.cn/molecule-141345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1044553-58-3
MDL Number
MFCD10566953
PubChem SID
162235579
PubChem CID
53485849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669814 external link Add to cart Please log in.
Data Source Data ID
PubChem 53485849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1621637  LogD (pH = 7.4) 3.162397 
Log P 3.1624  Molar Refractivity 132.2811 cm3
Polarizability 47.595215 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (31P-NMR) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C24H33NO2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669814 external link
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

REFERENCES

REFERENCES

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PATENTS

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