CAS RN: 1245457-01-5
5-amino-2-(trifluoromethyl)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.20250418 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1245457-01-5
- Purity/Analytical Methods: >99.0%
1245457-01-5 / 5-amino-2-(trifluoromethyl)benzoic acid
Basic Information
CAS
1245457-01-5
Multi CAS
No
Molecular Formula
C8H6F3NO2
Molecular Weight
205.130000
Exact Mass
205.035063
SMILES
C1=CC(=C(C=C1N)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)6-2-1-4(12)3-5(6)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey
PFSWMXOTOVEMHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.82
TPSA
63.32
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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