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CAS 28681-49-4 4,7-DibroMo-5,6-diMethyl-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 28681-49-4

4,7-DibroMo-5,6-diMethyl-2,1,3-benzothiadiazole

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 100mg In stock Shanghai Inquiry
Batchno.20250712 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20260502 1g In stock Shanghai Inquiry
Batchno.20260109 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS28681-49-4
  • Purity/Analytical Methods: >99.0%
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28681-49-4 / 4,7-dibromo-5,6-dimethyl-2,1,3-benzothiadiazole

Standard CAS: 28681-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28681-49-4
Multi CAS
No
Molecular Formula
C8H6Br2N2S
Molecular Weight
322.020000
Exact Mass
321.859800
InChI
InChI=1S/C8H6Br2N2S/c1-3-4(2)6(10)8-7(5(3)9)11-13-12-8/h1-2H3
InChIKey
IATHBZGHKIVBGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
62.29
TPSA
25.78

LogP / Solubility

WLOGP
3.83
MLOGP
3.39
XLogP3
3.9
Consensus LogP
3.71
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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