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CAS 149796-59-8 Diacetato 1,3-bis(diphenyl phosphino) propane palladium (II) Coupling reactions. Carbonylation. Solubility: S. acetic acid, chloroform, methanol sl.s acetone, v.sl.s toluene molecular structure lightbox
CAS RN: 149796-59-8

Diacetato 1,3-bis(diphenyl phosphino) propane palladium (II) Coupling reactions. Carbonylation. Solubility: S. acetic acid, chloroform, methanol sl.s acetone, v.sl.s toluene

  • Product code: SSC-059732
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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: 5g
  • Available purity: ≥99%
  • 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 149796-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥99% 0 Out of Stock Shenzhen Inquiry

149796-59-8 / acetic acid;3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium

Standard CAS: 149796-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149796-59-8
Multi CAS
No
Molecular Formula
C31H34O4P2Pd
Molecular Weight
639.000000
Exact Mass
638.096710
SMILES
CC(=O)O.CC(=O)O.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Pd]
InChI
InChI=1S/C27H26P2.2C2H4O2.Pd/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;2*1-2(3)4;/h1-12,14-21H,13,22-23H2;2*1H3,(H,3,4);
InChIKey
AXLVIMJWRWLVAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
159.11
TPSA
74.6

LogP / Solubility

WLOGP
5.82
MLOGP
5.18
XLogP3
5.82
Consensus LogP
5.61
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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