CAS RN: 883-92-1
6-CHLORO-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS883-92-1
- Purity/Analytical Methods: >99.0%
883-92-1 / 6-chloro-2-oxochromene-3-carboxylic acid
Basic Information
CAS
883-92-1
Multi CAS
Yes
Molecular Formula
C10H5CLO4
Molecular Weight
224.590000
Exact Mass
223.987636
InChI
InChI=1S/C10H5ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
InChIKey
FOEGEQQPOKZIAB-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
54.45
TPSA
67.51
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
2.8
Consensus LogP
2.28
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.57
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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