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CAS 114757-66-3 Bis(acetonitrile)palladium(II) p-toluenesulfonate molecular structure lightbox
CAS RN: 114757-66-3

Bis(acetonitrile)palladium(II) p-toluenesulfonate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-014494
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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 114757-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

114757-66-3 / bis(acetonitrile);bis(4-methylbenzenesulfonate);palladium(2+)

Bis(acetonitrile)palladium(II) p-toluenesulfonate | MFCD28167054 | C18H20N2O6PdS2

Standard CAS: 114757-66-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114757-66-3
Multi CAS
Yes
Molecular Formula
C18H20N2O6PdS2
Molecular Weight
530.900000
Exact Mass
529.979760
SMILES
CC#N.CC#N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Pd+2]
InChI
InChI=1S/2C7H8O3S.2C2H3N.Pd/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-3;/h2*2-5H,1H3,(H,8,9,10);2*1H3;/q;;;;+2/p-2
InChIKey
WNIFAQUPBJRCNL-UHFFFAOYSA-L
Synonyms
Bis(acetonitrile)palladium(II) p-toluenesulfonate MFCD28167054 C18H20N2O6PdS2 SCHEMBL28545462 SY419930

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
100.86
TPSA
161.98

LogP / Solubility

WLOGP
2.86
MLOGP
2.55
XLogP3
2.86
Consensus LogP
2.76
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

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

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