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CAS 1814936-54-3 Palladium, [1,3-bis[2,6-bis(1-propylbutyl)phenyl]-4,5-dichloro-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(3-chloropyridine-κN)-, (SP-4-1)- molecular structure lightbox
CAS RN: 1814936-54-3

Palladium, [1,3-bis[2,6-bis(1-propylbutyl)phenyl]-4,5-dichloro-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(3-chloropyridine-κN)-, (SP-4-1)-

  • Product code: SSC-082488
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 5g, 10g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1814936-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 5 In Stock Beijing Inquiry
0.1g >97% 5 In Stock Beijing Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
10g >97% 5 In Stock Beijing Inquiry
1g >97% 4 In Stock Beijing Inquiry

1814936-54-3 / 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium

Standard CAS: 1814936-54-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1814936-54-3
Multi CAS
No
Molecular Formula
C48H72Cl5N3Pd
Molecular Weight
974.800000
Exact Mass
973.317420
SMILES
CCCC(CCC)C1=C(C(=CC=C1)C(CCC)CCC)N2CN(C(=C2Cl)Cl)C3=C(C=CC=C3C(CCC)CCC)C(CCC)CCC.C1=CC(=CN=C1)Cl.Cl[Pd]Cl
InChI
InChI=1S/C43H68Cl2N2.C5H4ClN.2ClH.Pd/c1-9-19-32(20-10-2)36-27-17-28-37(33(21-11-3)22-12-4)40(36)46-31-47(43(45)42(46)44)41-38(34(23-13-5)24-14-6)29-18-30-39(41)35(25-15-7)26-16-8;6-5-2-1-3-7-4-5;;;/h17-18,27-30,32-35H,9-16,19-26,31H2,1-8H3;1-4H;2*1H;/q;;;;+2/p-2
InChIKey
JISKAUJJVRZVFY-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
22
H-bond acceptors
3
Molar refractivity
252.62
TPSA
19.37

LogP / Solubility

WLOGP
18.42
MLOGP
16.3
XLogP3
18.42
Consensus LogP
17.71
Log S (ESOL)
-16.27
Class (ESOL)
Insoluble
Log S (Ali)
-20.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.93
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)
4.41

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
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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