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CAS 1058661-78-1 Chloro[(1,3-dimesitylimidazol-2-ylidene)(N,N-dimethylbenzylamine)palladium(II)] molecular structure lightbox
CAS RN: 1058661-78-1

Chloro[(1,3-dimesitylimidazol-2-ylidene)(N,N-dimethylbenzylamine)palladium(II)]

Product Availability

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8 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250808 1g In stock Inquiry
Batchno.20250929 200mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250323 250mg In stock Inquiry
Batchno.20250128 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260507 100mg In stock Shanghai Inquiry
Batchno.20250322 1g In stock Shanghai Inquiry
Batchno.20251012 250mg In stock Shanghai Inquiry
Batchno.20260308 5g In stock Shanghai Inquiry
  • Product code: SSC-007529
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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: ≥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 1058661-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1058661-78-1 / [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]palladium;N,N-dimethyl-1-phenylmethanamine;chloride

PUBCHEM_53384340 | Chloro[(1,3-dimesitylimidazol-2-ylidene)(N,N-dimethylbenzylamine)palladium(II)] | MFCD11975428

Standard CAS: 1058661-78-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1058661-78-1
Multi CAS
Yes
Molecular Formula
C30H36ClN3Pd-2
Molecular Weight
580.500000
Exact Mass
579.163260
SMILES
CC1=CC(=C(C(=C1)C)N2C=CN(C2=[Pd])C3=C(C=C(C=C3C)C)C)C.CN(C)CC1=CC=CC=[C-]1.[Cl-]
InChI
InChI=1S/C21H24N2.C9H12N.ClH.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-10(2)8-9-6-4-3-5-7-9;;/h7-12H,1-6H3;3-6H,8H2,1-2H3;1H;/q;-1;;/p-1
InChIKey
DGPOQJVFBKBRDT-UHFFFAOYSA-M
Synonyms
PUBCHEM_53384340 Chloro[(1,3-dimesitylimidazol-2-ylidene)(N,N-dimethylbenzylamine)palladium(II)] MFCD11975428 [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]palladium;N,N-dimethyl-1-phenylmethanamine;chloride DTXSID10693684

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
139.43
TPSA
13.1

LogP / Solubility

WLOGP
3.75
MLOGP
3.35
XLogP3
3.75
Consensus LogP
3.62
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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