4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine

• ChemBase ID: 140318
• Molecular Formular: C46H50N2O4P2
• Molecular Mass: 756.847722
• Monoisotopic Mass: 756.32458135
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)c1cc(nc(c1c1c(cc(nc1OC)OC)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OC)OC)C
• Canonical SMILES: COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OC)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C46H50N2O4P2/c1-27-13-28(2)18-35(17-27)53(36-19-29(3)14-30(4)20-36)39-25-41(49-9)47-45(51-11)43(39)44-40(26-42(50-10)48-46(44)52-12)54(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h13-26H,1-12H3
• InChIKey: JRTHAKOHBMETRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine
• IUPAC Traditional name: 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine
• Synonyms: (S)-(-)-2,2',6,6'-Tetramethoxy-4,4'-bis(di(3,5-xylyl)phosphino)-3,3'-bipyridine; (R)-(+)-2,2',6,6'-Tetramethoxy-4,4'-bis(di(3,5-xylyl)phosphino)-3,3'-bipyridine; (R)-Xylyl-P-Phos; (R)-(+)-2,2′,6,6′-Tetramethoxy-4,4′-bis(di(3,5-xylyl)phosphino)-3,3′-bipyridine; (S)-Xylyl-P-Phos; (S)-(-)-2,2′,6,6′-Tetramethoxy-4,4′-bis[di(3,5-xylyl)phosphino]-3,3′-bipyridine; (R)-(+)-2,2′,6,6′-四甲氧基-4,4′-双(二(3,5-二甲苯基)膦-3,3′-联吡啶; (S)-(-)-2,2′,6,6′-四甲氧基-4,4′-双(二(3,5-二甲苯基)膦-3,3′-联吡啶

Database IDs

• CAS Number: 443347-10-2; 442905-33-1
• MDL Number: MFCD04974235
• PubChem SID: 24885316; 162234562; 24885310
• PubChem CID: 11182279

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 12.748202
• LogD (pH = 7.4): 12.748398
• Log P: 12.7484
• Molar Refractivity: 225.4466 cm^3
• Polarizability: 87.540344 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, packaged under argon
• Melting Point: 158-162 °C; 158-162°C; 190-194 °C; 190-194°C
• Optical Rotation: [α]20/D +125°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C46H50N2O4P2

DETAILS

Sigma Aldrich - 676004

Application
Ligand employed in the asymmetic hydrogenation of β-keto esters, 2-arylacrylates, aryl ketones , and other substrates.1
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US5886182 and any patents arising therefrom apply.

Sigma Aldrich - 675946

Application
Ligand employed in the asymmetic hydrogenation of β-keto esters, 2-arylacrylates, aryl ketones , and other substrates.1
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only. US5886182 and any patents arising therefrom apply.