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CAS 1093348-08-3 Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](N,N-dimethyl-3,5-dimethoxybenzylamine)palladium(II)] molecular structure lightbox
CAS RN: 1093348-08-3

Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](N,N-dimethyl-3,5-dimethoxybenzylamine)palladium(II)]

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250918 200mg In stock Shanghai Inquiry
  • Product code: SSC-010598
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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 1093348-08-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1093348-08-3 / [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;1-(3,5-dimethoxybenzene-6-id-1-yl)-N,N-dimethylmethanamine;chloride

RefChem:1049206 | DTXCID20644445 | (1,3-bis(2,6-di(propan-2-yl)phenyl)imidazol-2-ylidene)palladium;1-(3,5-dimethoxybenzene-6-id-1-yl)-N,N-dimethylmethanamine;chloride

Standard CAS: 1093348-08-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1093348-08-3
Multi CAS
Yes
Molecular Formula
C38H52ClN3O2Pd-2
Molecular Weight
724.700000
Exact Mass
723.278290
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C=CN(C2=[Pd])C3=C(C=CC=C3C(C)C)C(C)C.CN(C)CC1=[C-]C(=CC(=C1)OC)OC.[Cl-]
InChI
InChI=1S/C27H36N2.C11H16NO2.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-12(2)8-9-5-10(13-3)7-11(6-9)14-4;;/h9-16,18-21H,1-8H3;5,7H,8H2,1-4H3;1H;/q;-1;;/p-1
InChIKey
WIWLDYUHWTWSDT-UHFFFAOYSA-M
Synonyms
RefChem:1049206 DTXCID20644445 (1,3-bis(2,6-di(propan-2-yl)phenyl)imidazol-2-ylidene)palladium;1-(3,5-dimethoxybenzene-6-id-1-yl)-N,N-dimethylmethanamine;chloride DTXSID80693696 Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](N,N-dimethyl-3,5-dimethoxybenzylamine)palladium(II)]

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
23
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
180.47
TPSA
31.56

LogP / Solubility

WLOGP
6.41
MLOGP
5.7
XLogP3
6.41
Consensus LogP
6.17
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-10.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

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
4.5

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