CAS RN: 886500-31-8
2-CHLORO-6-(TRIFLUOROMETHYL)PHENYLACETIC 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.20250123 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS886500-31-8
- Purity/Analytical Methods: >99.0%
886500-31-8 / 2-[2-chloro-6-(trifluoromethyl)phenyl]acetic acid
Basic Information
CAS
886500-31-8
Multi CAS
No
Molecular Formula
C9H6CLF3O2
Molecular Weight
238.590000
Exact Mass
238.000842
InChI
InChI=1S/C9H6ClF3O2/c10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
QVSWFQSUELDCNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.79
TPSA
37.3
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.06
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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