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CAS 1239277-96-3 4-BroMo-7-(dibroMoMethyl)benzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 1239277-96-3

4-BroMo-7-(dibroMoMethyl)benzo[c][1,2,5]thiadiazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250226 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1239277-96-3
  • Purity/Analytical Methods: >99.0%
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1239277-96-3 / 4-bromo-7-(dibromomethyl)-2,1,3-benzothiadiazole

Standard CAS: 1239277-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239277-96-3
Multi CAS
No
Molecular Formula
C7H3Br3N2S
Molecular Weight
386.890000
Exact Mass
385.754660
SMILES
C1=C(C2=NSN=C2C(=C1)Br)C(Br)Br
InChI
InChI=1S/C7H3Br3N2S/c8-4-2-1-3(7(9)10)5-6(4)12-13-11-5/h1-2,7H
InChIKey
KMSKOKXCCSNUII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.71
TPSA
25.78

LogP / Solubility

WLOGP
4.24
MLOGP
3.76
XLogP3
3.9
Consensus LogP
3.97
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
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
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

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

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