CAS RN: 1261442-97-0
3-Methoxy-5-(trifluoroMethoxy)benzoic 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.20250406 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1261442-97-0
- Purity/Analytical Methods: >99.0%
1261442-97-0 / 3-methoxy-5-(trifluoromethoxy)benzoic acid
Basic Information
CAS
1261442-97-0
Multi CAS
No
Molecular Formula
C9H7F3O4
Molecular Weight
236.140000
Exact Mass
236.029643
SMILES
COC1=CC(=CC(=C1)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C9H7F3O4/c1-15-6-2-5(8(13)14)3-7(4-6)16-9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
WKKAZBSQUVIUFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.64
TPSA
55.76
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
3.4
Consensus LogP
2.57
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.53
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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