[email protected]
CAS 2058252-91-6 Chloro(p-cymene)[2-[(di-tert-butylphosphino)methyl]pyridine]ruthenium(II) Triflate molecular structure lightbox
CAS RN: 2058252-91-6

Chloro(p-cymene)[2-[(di-tert-butylphosphino)methyl]pyridine]ruthenium(II) Triflate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250503 50mg In stock Shanghai Inquiry
  • Product code: ICTC3668
GET A QUOTE

2058252-91-6 / ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride

Standard CAS: 2058252-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2058252-91-6
Multi CAS
No
Molecular Formula
C25H38ClF3NO3PRuS
Molecular Weight
657.100000
Exact Mass
657.099405
SMILES
CC1=CC=C(C=C1)C(C)C.CC(C)(C)P(CC1=CC=CC=N1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].[Cl-].[Ru+2]
InChI
InChI=1S/C14H24NP.C10H14.CHF3O3S.ClH.Ru/c1-13(2,3)16(14(4,5)6)11-12-9-7-8-10-15-12;1-8(2)10-6-4-9(3)5-7-10;2-1(3,4)8(5,6)7;;/h7-10H,11H2,1-6H3;4-8H,1-3H3;(H,5,6,7);1H;/q;;;;+2/p-2
InChIKey
NSEUHKSQCISQME-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
135.39
TPSA
70.09

LogP / Solubility

WLOGP
4.83
MLOGP
4.31
XLogP3
4.83
Consensus LogP
4.66
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us