CAS RN: 1805457-37-7
2-CHLORO-3-FLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260315 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1805457-37-7
- Purity/Analytical Methods: >99.0%
1805457-37-7 / 2-chloro-3-fluoro-4-(trifluoromethyl)benzoic acid
Basic Information
CAS
1805457-37-7
Multi CAS
No
Molecular Formula
C8H3ClF4O2
Molecular Weight
242.550000
Exact Mass
241.975770
SMILES
C1=CC(=C(C(=C1C(=O)O)Cl)F)C(F)(F)F
InChI
InChI=1S/C8H3ClF4O2/c9-5-3(7(14)15)1-2-4(6(5)10)8(11,12)13/h1-2H,(H,14,15)
InChIKey
YEIOOXKQWUDMRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.37
TPSA
37.3
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-1.93
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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