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CAS 1350851-22-7 Chloro[(1,3,5,7-tetramethyl-5-phenyl-2,4,8-trioxa-6-phosphaadamantane)-2-(2-aminobiphenyl)]palladium(II) molecular structure lightbox
CAS RN: 1350851-22-7

Chloro[(1,3,5,7-tetramethyl-5-phenyl-2,4,8-trioxa-6-phosphaadamantane)-2-(2-aminobiphenyl)]palladium(II)

  • Product code: SSC-043007
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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: 0.25g
  • 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 1350851-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1350851-22-7 / chloropalladium(1+);2-phenylaniline;1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane

Standard CAS: 1350851-22-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1350851-22-7
Multi CAS
No
Molecular Formula
C28H31ClNO3PPd
Molecular Weight
602.400000
Exact Mass
601.076490
SMILES
CC12CC3(OC(O1)(CC(O2)(P3C4=CC=CC=C4)C)C)C.C1=CC=C([C-]=C1)C2=CC=CC=C2N.Cl[Pd+]
InChI
InChI=1S/C16H21O3P.C12H10N.ClH.Pd/c1-13-10-15(3)19-14(2,17-13)11-16(4,18-13)20(15)12-8-6-5-7-9-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h5-9H,10-11H2,1-4H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
InChIKey
LBWYSYBTEYEFAZ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
140.08
TPSA
53.71

LogP / Solubility

WLOGP
6.95
MLOGP
6.17
XLogP3
6.95
Consensus LogP
6.69
Log S (ESOL)
-8.2
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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)
-1.46

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
10

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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, 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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