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CAS 1332458-85-1 2,1,3-Benzothiadiazole-4,7-diboronic acid molecular structure lightbox
CAS RN: 1332458-85-1

2,1,3-Benzothiadiazole-4,7-diboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250402 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1332458-85-1
  • Purity/Analytical Methods: >99.0%
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1332458-85-1 / (4-borono-2,1,3-benzothiadiazol-7-yl)boronic acid

Standard CAS: 1332458-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332458-85-1
Multi CAS
No
Molecular Formula
C6H6B2N2O4S
Molecular Weight
223.800000
Exact Mass
224.023438
SMILES
B(C1=CC=C(C2=NSN=C12)B(O)O)(O)O
InChI
InChI=1S/C6H6B2N2O4S/c11-7(12)3-1-2-4(8(13)14)6-5(3)9-15-10-6/h1-2,11-14H
InChIKey
NZUIHJKGYPCTHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
57.07
TPSA
106.7

LogP / Solubility

WLOGP
-2.95
MLOGP
-2.59
XLogP3
-2.95
Consensus LogP
-2.83
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.73
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.09
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.18

Drug-likeness / Medicinal Chemistry

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

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