![CAS 957760-22-4 4-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/957760-22-4.gif)
CAS RN: 957760-22-4
4-c]pyridine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: starshine_CAS957760-22-4
- Purity/Analytical Methods: >99.0%
957760-22-4 / 3-bromo-7-chloro-2H-pyrazolo[3,4-c]pyridine
Basic Information
CAS
957760-22-4
Multi CAS
No
Molecular Formula
C6H3BRCLN3
Molecular Weight
232.460000
Exact Mass
230.919890
InChI
InChI=1S/C6H3BrClN3/c7-5-3-1-2-9-6(8)4(3)10-11-5/h1-2H,(H,10,11)
InChIKey
OOBLZPMWTIBRRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.6
TPSA
41.57
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.45
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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