(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane (acetyloxy)ruthenio acetate

• ChemBase ID: 141017
• Molecular Formular: C50H50O8P2Ru
• Molecular Mass: 941.944722
• Monoisotopic Mass: 942.20244082
• SMILES: Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCO2)c1cc(cc(c1)C)C)C.CC(=O)O[Ru]OC(=O)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.CC(=O)O[Ru]OC(=O)C
• InChI: InChI=1S/C46H44O4P2.2C2H4O2.Ru/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;2*1-2(3)4;/h9-24H,25-26H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2
• InChIKey: ACKYBTAGKAINOG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane (acetyloxy)ruthenio acetate
• IUPAC Traditional name: (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane (acetyloxy)ruthenio acetate
• Synonyms: Diacetato[(R)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole]ruthenium(II); (R)-Ru(OAc)2(DM-SEGPHOS®); Diacetato[(S)-(-)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole]ruthenium(II); (S)-Ru(OAc)2(DM-SEGPHOS®); 二乙酸根[(R)-5,5′-双[二(3,5-二甲苯基)膦基]-4,4′-二-1,3-苯并二噁茂]钌(II); 二乙酸根[(S)-(-)-5,5′-双[二(3,5-二甲苯基)膦基]-4,4′-二-1,3-苯并二噁茂]钌(II)

Database IDs

• CAS Number: 944450-50-4
• MDL Number: MFCD09753025
• PubChem SID: 162235253
• PubChem CID: 71310556

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.9572
• LogD (pH = 7.4): 12.9572
• Log P: 12.9572
• Molar Refractivity: 214.1874 cm^3
• Polarizability: 84.20119 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C50H50O8P2Ru

DETAILS

Sigma Aldrich - 692182

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Catalyst for:
• Stereoselective preparation of β-amino amides via ruthenium segphos complex-catalyzed asymmetric reductive amination of β-keto amides

Sigma Aldrich - 693235

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions