CAS RN: 297148-99-3
METHYL 4-(2-NITRO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE
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.20260106 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS297148-99-3
- Purity/Analytical Methods: >99.0%
297148-99-3 / methyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoate
Basic Information
CAS
297148-99-3
Multi CAS
No
Molecular Formula
C15F3H10NO5
Molecular Weight
341.240000
Exact Mass
341.051107
InChI
InChI=1S/C15H10F3NO5/c1-23-14(20)9-2-5-11(6-3-9)24-13-7-4-10(15(16,17)18)8-12(13)19(21)22/h2-8H,1H3
InChIKey
RKGXOPXRCXXFKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
75.95
TPSA
78.67
LogP / Solubility
WLOGP
4.19
MLOGP
3.71
XLogP3
3.7
Consensus LogP
3.87
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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