![CAS 944450-49-1 Diacetato{(R)-(+)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(R)-dm-segphos] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/944450-49-1.gif)
CAS RN: 944450-49-1
Diacetato{(R)-(+)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(R)-dm-segphos]
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS944450-49-1
- Purity/Analytical Methods: >99.0%
944450-49-1 / acetic acid;[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;ruthenium
Basic Information
CAS
944450-49-1
Multi CAS
Yes
Molecular Formula
C50H52O8P2Ru
Molecular Weight
944.000000
Exact Mass
944.218083
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);
InChIKey
DQDVNUGYAGPIFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
36
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
246.05
TPSA
111.52
LogP / Solubility
WLOGP
8.97
MLOGP
7.99
XLogP3
8.97
Consensus LogP
8.64
Log S (ESOL)
-11.32
Class (ESOL)
Insoluble
Log S (Ali)
-13.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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