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CAS 176650-93-4 3,5-Bis(3,5-dimethoxybenzyloxy)benzyl Bromide molecular structure lightbox
CAS RN: 176650-93-4

3,5-Bis(3,5-dimethoxybenzyloxy)benzyl Bromide

  • Product code: SSC-077324
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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 176650-93-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

176650-93-4 / 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene

Standard CAS: 176650-93-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176650-93-4
Multi CAS
No
Molecular Formula
C25H27BrO6
Molecular Weight
503.400000
Exact Mass
502.099100
SMILES
COC1=CC(=CC(=C1)COC2=CC(=CC(=C2)CBr)OCC3=CC(=CC(=C3)OC)OC)OC
InChI
InChI=1S/C25H27BrO6/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13H,14-16H2,1-4H3
InChIKey
RLACLNXCSSBIKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
126.83
TPSA
55.38

LogP / Solubility

WLOGP
5.77
MLOGP
5.12
XLogP3
5.3
Consensus LogP
5.4
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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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