![CAS 35128-56-4 4-BroMo-7-nitrobenzo[c][1,2,5]oxadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/35128-56-4.gif)
CAS RN: 35128-56-4
4-BroMo-7-nitrobenzo[c][1,2,5]oxadiazole
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS35128-56-4
- Purity/Analytical Methods: >99.0%
35128-56-4 / 4-bromo-7-nitro-2,1,3-benzoxadiazole
Basic Information
CAS
35128-56-4
Multi CAS
No
Molecular Formula
BC6H2O3Rn3
Molecular Weight
244.000000
Exact Mass
242.927950
InChI
InChI=1S/C6H2BrN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
InChIKey
UEARFJVKDGVSDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
46.16
TPSA
82.06
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.75
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
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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