CAS RN: 849062-09-5
2,6-DIFLUORO-3-FORMYLPHENYLBORONIC ACID
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS849062-09-5
- Purity/Analytical Methods: >99.0%
849062-09-5 / (2,6-difluoro-3-formylphenyl)boronic acid
Basic Information
CAS
849062-09-5
Multi CAS
No
Molecular Formula
BC7F2H5O3
Molecular Weight
185.920000
Exact Mass
186.029981
InChI
InChI=1S/C7H5BF2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
InChIKey
GLQAPMRINNTHGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.57
TPSA
57.53
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.48
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.24
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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