CAS RN: 13544-04-2
ETHYL ALPHA-CYANO-2-NITRO-4-(TRIFLUOROMETHYL)PHENYLACETATE
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.20250322 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13544-04-2
- Purity/Analytical Methods: >99.0%
13544-04-2 / ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
Basic Information
CAS
13544-04-2
Multi CAS
No
Molecular Formula
C12H9F3N2O4
Molecular Weight
302.210000
Exact Mass
302.051441
SMILES
CCOC(=O)C(C#N)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
InChIKey
XZCXOZHXSNSXCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
63.09
TPSA
93.23
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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