![CAS 3529-60-0 7-broMobenzo[c][1,2,5]thiadiazole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/3529-60-0.gif)
CAS RN: 3529-60-0
7-broMobenzo[c][1,2,5]thiadiazole-4-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS3529-60-0
- Purity/Analytical Methods: >99.0%
3529-60-0 / 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid
Basic Information
CAS
3529-60-0
Multi CAS
No
Molecular Formula
BC7H3O2Rn2S
Molecular Weight
259.080000
Exact Mass
257.909860
InChI
InChI=1S/C7H3BrN2O2S/c8-4-2-1-3(7(11)12)5-6(4)10-13-9-5/h1-2H,(H,11,12)
InChIKey
RCMREEKAOGZCFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.07
TPSA
63.08
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
5-Benzyl-2,4-imidazolinedione
- CAS RN: 3530-82-3
- Product Code: starshine_CAS3530-82-3
- Purity/Analytical method: >99.0%
-
Perphenazine Related CoMpound B
- CAS RN: 3533-97-9
- Product Code: starshine_CAS3533-97-9
- Purity/Analytical method: >99.0%
-
-
4-ISOPROPOXY-3-METHOXY-BENZOIC ACID
- CAS RN: 3535-33-9
- Product Code: starshine_CAS3535-33-9
- Purity/Analytical method: >99.0%
