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CAS 106681-15-6 Ru(OAc)2[(S)-tolbinap] molecular structure lightbox
CAS RN: 106681-15-6

Ru(OAc)2[(S)-tolbinap]

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260410 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250220 250mg In stock Shanghai Inquiry
Batchno.20251115 5g Out of stock Inquiry
  • Product code: ICTR0169
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106681-15-6 / acetic acid;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;ruthenium

DIACETATO[(R)-(+)-2,2'-BIS(DI-P-TOLYLPHOSPHINO)-1,1'-BINAPHTHYL]RUTHENIUM(II) | RU(OAC)2[(R)-TOLBINAP] | RU(OAC)2[(S)-TOLBINAP]

Standard CAS: 106681-15-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106681-15-6
Multi CAS
Yes
Molecular Formula
C52H48O4P2Ru
Molecular Weight
899.900000
Exact Mass
900.207124
SMILES
CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=C(C=C7)C)C8=CC=C(C=C8)C.CC(=O)O.CC(=O)O.[Ru]
InChI
InChI=1S/C48H40P2.2C2H4O2.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;2*1-2(3)4;/h5-32H,1-4H3;2*1H3,(H,3,4);
InChIKey
OXESSJMVRGFBNX-UHFFFAOYSA-N
Synonyms
DIACETATO[(R)-(+)-2,2'-BIS(DI-P-TOLYLPHOSPHINO)-1,1'-BINAPHTHYL]RUTHENIUM(II) RU(OAC)2[(R)-TOLBINAP] RU(OAC)2[(S)-TOLBINAP] Ruthenium, bis(acetato-kappaO,kappaO')[(1R)-[1,1'-binaphthalene]-2,2'-diylbis[bis(4-methylphenyl)phosphine-kappaP]]-, (OC-6-22)- C52H46O4P2Ru

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
44
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
249.87
TPSA
74.6

LogP / Solubility

WLOGP
10.59
MLOGP
9.4
XLogP3
10.59
Consensus LogP
10.19
Log S (ESOL)
-12.18
Class (ESOL)
Insoluble
Log S (Ali)
-14.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.14
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)
-0.69

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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