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CAS 25074-27-5 5,5-Dibromo-6,7-dihydro5H-benzo[b]thiophen-4-one molecular structure lightbox
CAS RN: 25074-27-5

5,5-Dibromo-6,7-dihydro5H-benzo[b]thiophen-4-one

  • Product code: SSC-120606
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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 25074-27-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

25074-27-5 / 5,5-dibromo-6,7-dihydro-1-benzothiophen-4-one

Standard CAS: 25074-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25074-27-5
Multi CAS
No
Molecular Formula
C8H6Br2OS
Molecular Weight
310.010000
Exact Mass
309.848560
SMILES
C1CC(C(=O)C2=C1SC=C2)(Br)Br
InChI
InChI=1S/C8H6Br2OS/c9-8(10)3-1-6-5(7(8)11)2-4-12-6/h2,4H,1,3H2
InChIKey
IQFUZHCHKQSSOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
57.56
TPSA
17.07

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

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

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