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CAS 1228009-69-5 Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](acetanilide)palladium(II)] molecular structure lightbox
CAS RN: 1228009-69-5

Chloro[[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](acetanilide)palladium(II)]

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260403 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-026308
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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 1228009-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1228009-69-5 / [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;N-phenylacetamide;chloride

Standard CAS: 1228009-69-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1228009-69-5
Multi CAS
No
Molecular Formula
C35H44ClN3OPd-2
Molecular Weight
664.600000
Exact Mass
663.220770
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.CC(=O)NC1=CC=CC=[C-]1.[Cl-]
InChI
InChI=1S/C27H36N2.C8H8NO.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;1-7(10)9-8-5-3-2-4-6-8;;/h9-16,18-21H,1-8H3;2-5H,1H3,(H,9,10);1H;/q;-1;;/p-1
InChIKey
HUZJVJUMFACGKJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
164.28
TPSA
38.96

LogP / Solubility

WLOGP
6.29
MLOGP
5.59
XLogP3
6.29
Consensus LogP
6.06
Log S (ESOL)
-7.88
Class (ESOL)
Insoluble
Log S (Ali)
-9.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
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)
-2.31

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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