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CAS 1451002-39-3 Chloro(2-dicyclohexylphosphino-3,6-diMethoxy-2′,4′,6′-tri-i-propyl-1,1′-biphenyl)(2′-aMino-1,1′-biphenyl-2-yl)palladiuM(II), Min. 98% [BrettPhos Palladacycle] molecular structure lightbox
CAS RN: 1451002-39-3

Chloro(2-dicyclohexylphosphino-3,6-diMethoxy-2′,4′,6′-tri-i-propyl-1,1′-biphenyl)(2′-aMino-1,1′-biphenyl-2-yl)palladiuM(II), Min. 98% [BrettPhos Palladacycle]

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260608 1g In stock Shanghai Inquiry
Batchno.20250105 250mg In stock Shanghai Inquiry
Batchno.20250120 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250817 5g In stock Shanghai Inquiry
  • Product code: SSC-056479
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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: ≥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 1451002-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1451002-39-3 / chloropalladium(1+);dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline

Standard CAS: 1451002-39-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1451002-39-3
Multi CAS
No
Molecular Formula
C47H63ClNO2PPd
Molecular Weight
846.900000
Exact Mass
845.331980
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.C1=CC=C([C-]=C1)C2=CC=CC=C2N.Cl[Pd+]
InChI
InChI=1S/C35H53O2P.C12H10N.ClH.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
InChIKey
HKSPKJBZILFTOJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.49
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
228.53
TPSA
44.48

LogP / Solubility

WLOGP
13.94
MLOGP
12.34
XLogP3
13.94
Consensus LogP
13.41
Log S (ESOL)
-13.55
Class (ESOL)
Insoluble
Log S (Ali)
-16.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.93
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)
2.01

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
5.5

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]
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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