CAS RN: 82128-69-6
3-CHLORO-5-FLUORO-2-HYDROXYBENZALDEHYDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS82128-69-6
- Purity/Analytical Methods: >99.0%
82128-69-6 / 3-chloro-5-fluoro-2-hydroxybenzaldehyde
Basic Information
CAS
82128-69-6
Multi CAS
Yes
Molecular Formula
C7H4CLFO2
Molecular Weight
174.550000
Exact Mass
173.988385
InChI
InChI=1S/C7H4ClFO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
InChIKey
VHXIEGGPMOEWNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.46
TPSA
37.3
LogP / Solubility
WLOGP
2
MLOGP
1.75
XLogP3
2.3
Consensus LogP
2.02
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
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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