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CAS 142962-95-6 Diacetato[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthy]ruthenium(II) molecular structure lightbox
CAS RN: 142962-95-6

Diacetato[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthy]ruthenium(II)

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5 package records3 with current stock2 grade groups
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Batchno.20260430 50mg / 100mg Out of stock 8-10 business days Inquiry
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Batchno.20250525 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS142962-95-6
  • Purity/Analytical Methods: >99.0%
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142962-95-6 / acetic acid;[1-(2-diphenylphosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphane;ruthenium

Standard CAS: 142962-95-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
142962-95-6
Multi CAS
No
Molecular Formula
C48H48O4P2Ru
Molecular Weight
851.900000
Exact Mass
852.207124
SMILES
CC(=O)O.CC(=O)O.C1CCC2=C(C1)C=CC(=C2C3=C(C=CC4=C3CCCC4)P(C5=CC=CC=C5)C6=CC=CC=C6)P(C7=CC=CC=C7)C8=CC=CC=C8.[Ru]
InChI
InChI=1S/C44H40P2.2C2H4O2.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2(3)4;/h1-12,19-26,29-32H,13-18,27-28H2;2*1H3,(H,3,4);
InChIKey
BWYPLACAJUYPKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
36
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
229.19
TPSA
74.6

LogP / Solubility

WLOGP
8.81
MLOGP
7.83
XLogP3
8.81
Consensus LogP
8.48
Log S (ESOL)
-10.69
Class (ESOL)
Insoluble
Log S (Ali)
-12.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.35
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)
-1.66

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501

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