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CAS 53097-59-9 2,3,4,5,6-pentabromostyrene molecular structure lightbox
CAS RN: 53097-59-9

2,3,4,5,6-pentabromostyrene

  • Product code: SSC-160296
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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 53097-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

53097-59-9 / 1,2,3,4,5-pentabromo-6-ethenylbenzene

Standard CAS: 53097-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53097-59-9
Multi CAS
No
Molecular Formula
C8H3BR5
Molecular Weight
498.630000
Exact Mass
497.611060
InChI
InChI=1S/C8H3Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2
InChIKey
BMSUWQXMTMGEOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
Molar refractivity
75.03
TPSA
0.0000

LogP / Solubility

WLOGP
6.14
MLOGP
5.44
XLogP3
6.2
Consensus LogP
5.93
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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