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CAS 250736-42-6 5-bromobenzo[b]thiophen-3(2H)-one 1,1-dioxide molecular structure lightbox
CAS RN: 250736-42-6

5-bromobenzo[b]thiophen-3(2H)-one 1,1-dioxide

  • Product code: SSC-120604
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 250736-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Hong Kong Inquiry

250736-42-6 / 5-bromo-1,1-dioxo-1-benzothiophen-3-one

Standard CAS: 250736-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250736-42-6
Multi CAS
No
Molecular Formula
C8H5BrO3S
Molecular Weight
261.090000
Exact Mass
259.914280
SMILES
C1C(=O)C2=C(S1(=O)=O)C=CC(=C2)Br
InChI
InChI=1S/C8H5BrO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3H,4H2
InChIKey
OSCAROHQYYOTHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
Molar refractivity
50.53
TPSA
51.21

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

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

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