CAS RN: 54745-92-5
2-QUINOXALINECARBONYL CHLORIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS54745-92-5
- Purity/Analytical Methods: >99.0%
54745-92-5 / quinoxaline-2-carbonyl chloride
Basic Information
CAS
54745-92-5
Multi CAS
No
Molecular Formula
C9H5CLN2O
Molecular Weight
192.600000
Exact Mass
192.009041
InChI
InChI=1S/C9H5ClN2O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H
InChIKey
SOPDQKNXOCUBSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.72
TPSA
42.85
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.6
Consensus LogP
2.13
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
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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