CAS RN: 50743-20-9
6-CHLORO-3-CYANOCHROMONE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS50743-20-9
- Purity/Analytical Methods: >99.0%
50743-20-9 / 6-chloro-4-oxochromene-3-carbonitrile
Basic Information
CAS
50743-20-9
Multi CAS
Yes
Molecular Formula
C10H4CLNO2
Molecular Weight
205.600000
Exact Mass
204.993056
InChI
InChI=1S/C10H4ClNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
InChIKey
JHWOLPAENJJAJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
52.21
TPSA
54
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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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