![CAS 518057-62-0 3-[3-(TRIFLUOROMETHYL)PHENOXY]PYRAZINE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1402087.gif)
CAS RN: 518057-62-0
3-[3-(TRIFLUOROMETHYL)PHENOXY]PYRAZINE-2-CARBOXYLIC 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.20260429 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS518057-62-0
- Purity/Analytical Methods: >99.0%
518057-62-0 / 3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
Basic Information
CAS
518057-62-0
Multi CAS
No
Molecular Formula
C12F3H7N2O3
Molecular Weight
284.190000
Exact Mass
284.040877
InChI
InChI=1S/C12H7F3N2O3/c13-12(14,15)7-2-1-3-8(6-7)20-10-9(11(18)19)16-4-5-17-10/h1-6H,(H,18,19)
InChIKey
QCVLWOOQXHZABF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.51
TPSA
72.31
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.4
Consensus LogP
2.68
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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