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CAS 1638121-62-6 Benzo[b]thiophene, 3-bromo-5-phenyl- molecular structure lightbox
CAS RN: 1638121-62-6

Benzo[b]thiophene, 3-bromo-5-phenyl-

  • Product code: SSC-071190
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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 1638121-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1638121-62-6 / 3-bromo-5-phenyl-1-benzothiophene

Standard CAS: 1638121-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638121-62-6
Multi CAS
No
Molecular Formula
C14H9BrS
Molecular Weight
289.190000
Exact Mass
287.960830
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)SC=C3Br
InChI
InChI=1S/C14H9BrS/c15-13-9-16-14-7-6-11(8-12(13)14)10-4-2-1-3-5-10/h1-9H
InChIKey
GZPSNZDJTQASJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
74.96
TPSA
28.2000

LogP / Solubility

WLOGP
5.33
MLOGP
4.7
XLogP3
5.3
Consensus LogP
5.11
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

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)
-0.7

Drug-likeness / Medicinal Chemistry

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

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