CAS RN: 2089650-81-5
5-BROMO-2-CHLORO-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.20251025 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB888032
2089650-81-5 / 5-bromo-2-chloro-4-(trifluoromethyl)benzoic acid
Basic Information
CAS
2089650-81-5
Multi CAS
No
Molecular Formula
C8H3BrClF3O2
Molecular Weight
303.460000
Exact Mass
301.895700
SMILES
C1=C(C(=CC(=C1Br)C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C8H3BrClF3O2/c9-5-1-3(7(14)15)6(10)2-4(5)8(11,12)13/h1-2H,(H,14,15)
InChIKey
ZFOHGYAHOICPJE-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
51.11
TPSA
37.3
LogP / Solubility
WLOGP
3.82
MLOGP
3.37
XLogP3
3.7
Consensus LogP
3.63
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
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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