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CAS 1878105-23-7 N-XantPhos Pd G4 molecular structure lightbox
CAS RN: 1878105-23-7

N-XantPhos Pd G4

  • Product code: SSC-087318
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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: 0.25g, 1g
  • Available purity: >98%
  • Inventory rows with stock: 1
  • 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 1878105-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >98% 1 In Stock Shanghai Inquiry
1g >98% 0 Out of Stock Hong Kong Inquiry

1878105-23-7 / (6-diphenylphosphanyl-10H-phenoxazin-4-yl)-diphenylphosphane;methanesulfonic acid;N-methyl-2-phenylaniline;palladium

Standard CAS: 1878105-23-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1878105-23-7
Multi CAS
No
Molecular Formula
C50H43N2O4P2PdS-
Molecular Weight
936.300000
Exact Mass
935.145360
SMILES
CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC4=C3OC5=C(N4)C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7.[Pd]
InChI
InChI=1S/C36H27NOP2.C13H12N.CH4O3S.Pd/c1-5-15-27(16-6-1)39(28-17-7-2-8-18-28)33-25-13-23-31-35(33)38-36-32(37-31)24-14-26-34(36)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h1-26,37H;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;
InChIKey
OQQRQVVPJXWDCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
48
Fraction Csp3
0.04
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
251.39
TPSA
87.66

LogP / Solubility

WLOGP
9.75
MLOGP
8.67
XLogP3
9.75
Consensus LogP
9.39
Log S (ESOL)
-11.85
Class (ESOL)
Insoluble
Log S (Ali)
-14.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

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
7

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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