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CAS 129536-41-0 3,5-Bis[3,5-bis(benzyloxy)benzyloxy]benzyl Bromide molecular structure lightbox
CAS RN: 129536-41-0

3,5-Bis[3,5-bis(benzyloxy)benzyloxy]benzyl Bromide

  • Product code: SSC-036500
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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: ≥97%
  • 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 129536-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

129536-41-0 / 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene

Standard CAS: 129536-41-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129536-41-0
Multi CAS
No
Molecular Formula
C49H43BrO6
Molecular Weight
807.800000
Exact Mass
806.224300
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2)COC3=CC(=CC(=C3)CBr)OCC4=CC(=CC(=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C49H43BrO6/c50-30-41-21-44(55-35-42-23-46(51-31-37-13-5-1-6-14-37)28-47(24-42)52-32-38-15-7-2-8-16-38)27-45(22-41)56-36-43-25-48(53-33-39-17-9-3-10-18-39)29-49(26-43)54-34-40-19-11-4-12-20-40/h1-29H,30-36H2
InChIKey
WEIQDYRDUFADRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
42
Fraction Csp3
0.14
Rotatable bonds
19
H-bond acceptors
6
Molar refractivity
223.72
TPSA
55.38

LogP / Solubility

WLOGP
12.06
MLOGP
10.68
XLogP3
11.3
Consensus LogP
11.35
Log S (ESOL)
-11.74
Class (ESOL)
Insoluble
Log S (Ali)
-14.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.2
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)
0.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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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