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CAS 1536473-72-9 t-BuBrettPhos Palladacycle Gen. 3 molecular structure lightbox
CAS RN: 1536473-72-9

t-BuBrettPhos Palladacycle Gen. 3

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251016 100g In stock Shanghai, Wuhan Inquiry
Batchno.20260208 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260427 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250911 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250220 25g In stock Shanghai, Tianjin Inquiry
Batchno.20250827 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-063048
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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, 0.1g, 1g, 5g, 10g, 25g, 100g
  • 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 1536473-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 4 In Stock Shenzhen Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Shenzhen Inquiry
5g >97% 2 In Stock Shanghai Inquiry
10g >97% 2 In Stock Shenzhen Inquiry
25g >97% 2 In Stock Beijing Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

1536473-72-9 / ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline

Standard CAS: 1536473-72-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1536473-72-9
Multi CAS
No
Molecular Formula
C44H63NO5PPdS-
Molecular Weight
855.400000
Exact Mass
854.319940
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChI
InChI=1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKey
VKLHIPFGYVFUGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
225.91
TPSA
98.85

LogP / Solubility

WLOGP
11.68
MLOGP
10.36
XLogP3
11.68
Consensus LogP
11.24
Log S (ESOL)
-12.31
Class (ESOL)
Insoluble
Log S (Ali)
-15.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.88
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)
0.36

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H412 (33.3%): 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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