CAS RN: 1214327-60-2
2-Bromo-3-(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.20260123 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1214327-60-2
- Purity/Analytical Methods: >99.0%
1214327-60-2 / 2-[2-bromo-3-(trifluoromethyl)phenyl]acetic acid
Basic Information
CAS
1214327-60-2
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)Br)CC(=O)O
InChI
InChI=1S/C9H6BrF3O2/c10-8-5(4-7(14)15)2-1-3-6(8)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
WMTWWLPXWJYUGT-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
50.48
TPSA
37.3
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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