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CAS 1398397-58-4 2-Bromo[1]benzothieno[3,2-b][1]benzothiophene molecular structure lightbox
CAS RN: 1398397-58-4

2-Bromo[1]benzothieno[3,2-b][1]benzothiophene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250317 25mg In stock Shanghai Inquiry
  • Product code: SSC-050349
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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: 0.1g
  • 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 1398397-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1398397-58-4 / 2-bromo-[1]benzothiolo[3,2-b][1]benzothiole

Standard CAS: 1398397-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398397-58-4
Multi CAS
No
Molecular Formula
C14H7BrS2
Molecular Weight
319.200000
Exact Mass
317.917260
SMILES
C1=CC=C2C(=C1)C3=C(S2)C4=C(S3)C=C(C=C4)Br
InChI
InChI=1S/C14H7BrS2/c15-8-5-6-10-12(7-8)17-13-9-3-1-2-4-11(9)16-14(10)13/h1-7H
InChIKey
DQEOJOCRXKEBFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
H-bond acceptors
2
Molar refractivity
82.41
TPSA
56.5000

LogP / Solubility

WLOGP
6.03
MLOGP
5.32
XLogP3
6.1
Consensus LogP
5.82
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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