CAS RN: 655-14-1
2,5-difluoroterephthalic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS655-14-1
- Purity/Analytical Methods: >99.0%
655-14-1 / 2,5-difluoroterephthalic acid
Basic Information
CAS
655-14-1
Multi CAS
Yes
Molecular Formula
C8F2H4O4
Molecular Weight
202.110000
Exact Mass
202.007765
InChI
InChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
LWKOWFVDUSZDRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.28
TPSA
74.6
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
