![CAS 944451-33-6 [RuCl(p-cymene)((S)-dtbm-segphos®)]Cl molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/r0159-jpgcontextbwfzdgvyfhjvb3r8mza5njz8aw1hz2uvanblz3xon2mvagi3lzg5mzixotmwnzuymzavujaxntkuanbnfdg5odkwy2m1mwjkmtawy2m2zjq3ngrhyzywnjjlztg1zdhmytjmnwvknme3mzhlztc5y2q3ngexymiznmzkzty.jpeg)
CAS RN: 944451-33-6
[RuCl(p-cymene)((S)-dtbm-segphos®)]Cl
Product Availability
Available package options are listed below.
2 package records2 with current stock
- Product code: SSC-209295
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
944451-33-6 / [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane;dichlororuthenium;1-methyl-4-propan-2-ylbenzene
Basic Information
CAS
944451-33-6
Multi CAS
Yes
Molecular Formula
C84H114CL2O8P2RU
Molecular Weight
1485.700000
Exact Mass
1484.640940
InChI
InChI=1S/C74H100O8P2.C10H14.2ClH.Ru/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;1-8(2)10-6-4-9(3)5-7-10;;;/h29-40H,41-42H2,1-28H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey
MYYXUILRYSITRR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
97
Aromatic heavy atom count
42
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
8
Molar refractivity
414.32
TPSA
73.84
LogP / Solubility
WLOGP
21.24
MLOGP
18.84
XLogP3
21.24
Consensus LogP
20.44
Log S (ESOL)
-21.96
Class (ESOL)
Insoluble
Log S (Ali)
-27.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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