CAS RN: 97914-62-0
2,4-BIS-DIFLUOROMETHOXY-BENZOIC ACID
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS97914-62-0
- Purity/Analytical Methods: >99.0%
97914-62-0 / 2,4-bis(difluoromethoxy)benzoic acid
Basic Information
CAS
97914-62-0
Multi CAS
No
Molecular Formula
C9F4H6O4
Molecular Weight
254.130000
Exact Mass
254.020221
InChI
InChI=1S/C9H6F4O4/c10-8(11)16-4-1-2-5(7(14)15)6(3-4)17-9(12)13/h1-3,8-9H,(H,14,15)
InChIKey
VLDZTQGAMWSOHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.67
TPSA
55.76
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
3.2
Consensus LogP
2.69
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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