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CAS 1025476-84-9 Diacetato{(S)-(+)-5,5′-bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-4,4′-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(S)-dtbm-segphos] molecular structure lightbox
CAS RN: 1025476-84-9

Diacetato{(S)-(+)-5,5′-bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-4,4′-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(S)-dtbm-segphos]

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250921 1g In stock Shanghai Inquiry
Batchno.20260509 250mg In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250124 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20251125 5g In stock Shanghai Inquiry
  • Product code: SSC-003797
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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: 1g
  • Available purity: ＞97%
  • 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 1025476-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1025476-84-9 / [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;ruthenium(2+);diacetate

MFCD17018804 | Ru(OAc)2[(R)-dtbm-segphos] | Diacetato{(S)-(+)-5,5'-bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-4,4'-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(S)-dtbm-segphos]

Standard CAS: 1025476-84-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025476-84-9
Multi CAS
Yes
Molecular Formula
C78H106O12P2Ru
Molecular Weight
1398.700000
Exact Mass
1398.620293
SMILES
CC(=O)[O-].CC(=O)[O-].CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)P(C2=C(C3=C(C=C2)OCO3)C4=C(C=CC5=C4OCO5)P(C6=CC(=C(C(=C6)C(C)(C)C)OC)C(C)(C)C)C7=CC(=C(C(=C7)C(C)(C)C)OC)C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)OC)C(C)(C)C.[Ru+2]
InChI
InChI=1S/C74H100O8P2.2C2H4O2.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;2*1-2(3)4;/h29-40H,41-42H2,1-28H3;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKey
TZSINPYBMMRUEE-UHFFFAOYSA-L
Synonyms
MFCD17018804 Ru(OAc)2[(R)-dtbm-segphos] Diacetato{(S)-(+)-5,5'-bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-4,4'-bi-1,3-benzodioxole}ruthenium(II) Ru(OAc)2[(S)-dtbm-segphos] Diacetato{(S)-(+)-5,5'-bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-4,4'-bi-1,3-benzodioxole}ruthenium(II) [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;ruthenium(2+);diacetate

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
36
Fraction Csp3
0.51
Rotatable bonds
11
H-bond acceptors
12
Molar refractivity
378.71
TPSA
154.1

LogP / Solubility

WLOGP
14.25
MLOGP
12.69
XLogP3
14.25
Consensus LogP
13.73
Log S (ESOL)
-17.05
Class (ESOL)
Insoluble
Log S (Ali)
-21.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13

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
6.5

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