4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine

• ChemBase ID: 140154
• Molecular Formular: C38H34N2O4P2
• Molecular Mass: 644.635082
• Monoisotopic Mass: 644.19938084
• SMILES: COc1cc(c(c(n1)OC)c1c(cc(nc1OC)OC)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1ccccc1)c1ccccc1)OC)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H34N2O4P2/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3
• InChIKey: JZOSBBLJKXSBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine
• IUPAC Traditional name: 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine
• Synonyms: (S)-P-Phos; (S)-(-)-2,2′,6,6′-Tetramethoxy-4,4′-bis(diphenylphosphino)-3,3′-bipyridine; (R)-(+)-2,2',6,6'-Tetramethoxy-4,4'-bis(diphenylphosphino)-3,3'-bipyridine; (S)-(-)-2,2',6,6'-Tetramethoxy-4,4'-bis(diphenylphosphino)-3,3'-bipyridine; (R)-P-Phos; (R)-(+)-2,2′,6,6′-Tetramethoxy-4,4′-bis(diphenylphosphino)-3,3′-bipyridine; (S)-(-)-2,2′,6,6′-四甲氧基-4,4′-双(二苯基膦)-3,3′-联吡啶; (S)-(-)-2,2',6,6'-四甲氧基-4,4'-双(二苯基膦)-3,3'-联吡啶; (R)-(+)-2,2′,6,6′-四甲氧基-4,4′-双(二苯基膦)-3,3′-联吡啶

Database IDs

• CAS Number: 221012-82-4; 362524-23-0
• MDL Number: MFCD04038734
• PubChem SID: 24885302; 162234398; 24885300
• PubChem CID: 11158950

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.010602
• LogD (pH = 7.4): 9.0107975
• Log P: 9.0108
• Molar Refractivity: 185.117 cm^3
• Polarizability: 73.41193 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: 261-265 °C; 261-265°C
• Optical Rotation: [α]20/D +98°, c = 1 in chloroform; [α]20/D -98°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• TSCA Listed: 否
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C38H34N2O4P2

DETAILS

Sigma Aldrich - 675806

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 - 675792

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.