CAS RN: 933726-33-1
2,3-Dichloroquinoxaline-5-carboxylic acid
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS933726-33-1
- Purity/Analytical Methods: >99.0%
933726-33-1 / 2,3-dichloroquinoxaline-5-carboxylic acid
Basic Information
CAS
933726-33-1
Multi CAS
Yes
Molecular Formula
C9H4CL2N2O2
Molecular Weight
243.040000
Exact Mass
241.964983
InChI
InChI=1S/C9H4Cl2N2O2/c10-7-8(11)13-6-4(9(14)15)2-1-3-5(6)12-7/h1-3H,(H,14,15)
InChIKey
NMYQKGFEKBEDKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.52
TPSA
63.08
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.7
Consensus LogP
2.55
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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