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CAS 97511-04-1 3-Bromodibenzothiophene molecular structure lightbox
CAS RN: 97511-04-1

3-Bromodibenzothiophene

  • Product code: SSC-212309
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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: ≥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 97511-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

97511-04-1 / 2-bromodibenzothiophene

Standard CAS: 97511-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97511-04-1
Multi CAS
Yes
Molecular Formula
C12H7BRS
Molecular Weight
263.150000
Exact Mass
261.945180
InChI
InChI=1S/C12H7BrS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey
IJICRIUYZZESMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
13
H-bond acceptors
1
Molar refractivity
67.03
TPSA
28.2000

LogP / Solubility

WLOGP
4.82
MLOGP
4.25
XLogP3
5.1
Consensus LogP
4.72
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

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

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