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CAS 534591-72-5 4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzoselenadiazole molecular structure lightbox
CAS RN: 534591-72-5

4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzoselenadiazole

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251125 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250503 250mg In stock Shanghai Inquiry
Batchno.20250210 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS534591-72-5
  • Purity/Analytical Methods: >99.0%
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534591-72-5 / 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzoselenadiazole

Standard CAS: 534591-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
534591-72-5
Multi CAS
No
Molecular Formula
C14H6BR2N2S2SE
Molecular Weight
505.100000
Exact Mass
505.748390
InChI
InChI=1S/C14H6Br2N2S2Se/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
InChIKey
IBBJJOMQXDIMHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
98.5
TPSA
25.78

LogP / Solubility

WLOGP
5.67
MLOGP
5.03
XLogP3
5.67
Consensus LogP
5.46
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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