![CAS 54022-99-0 5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54022-99-0.gif)
CAS RN: 54022-99-0
5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54022-99-0
- Purity/Analytical Methods: >99.0%
54022-99-0 / 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
Basic Information
CAS
54022-99-0
Multi CAS
No
Molecular Formula
C12F3H7O3
Molecular Weight
256.180000
Exact Mass
256.034729
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey
ADRFTNFHVKVATK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.11
TPSA
50.44
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
3.4
Consensus LogP
3.43
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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