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CAS 863971-63-5 Carbonylhydrido[6-(di-t-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II), min. 98% molecular structure lightbox
CAS RN: 863971-63-5

Carbonylhydrido[6-(di-t-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II), min. 98%

  • Product code: SSC-195403
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 863971-63-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

863971-63-5 / carbon monoxide;N-[[(6E)-6-(ditert-butylphosphanylmethylidene)pyridin-1-id-2-yl]methyl]-N-ethylethanamine;hydride;ruthenium(2+)

Standard CAS: 863971-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
863971-63-5
Multi CAS
Yes
Molecular Formula
C20H35N2OPRu
Molecular Weight
451.500000
Exact Mass
452.153041
InChI
InChI=1S/C19H34N2P.CO.Ru.H/c1-9-21(10-2)14-16-12-11-13-17(20-16)15-22(18(3,4)5)19(6,7)8;1-2;;/h11-13,15H,9-10,14H2,1-8H3;;;/q-1;;+2;-1/b17-15+;;;
InChIKey
FGPPOYVQHGYDJC-VHPYDAKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
107.92
TPSA
37.24

LogP / Solubility

WLOGP
6.15
MLOGP
5.44
XLogP3
6.15
Consensus LogP
5.91
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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