![CAS 2119721-57-0 methyl 1-[6-(trifluoromethyl)-3-pyridyl]cyclopropanecarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2119721-57-0.png)
CAS RN: 2119721-57-0
methyl 1-[6-(trifluoromethyl)-3-pyridyl]cyclopropanecarboxylate
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.20250604 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2119721-57-0
- Purity/Analytical Methods: >99.0%
2119721-57-0 / methyl 1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate
Basic Information
CAS
2119721-57-0
Multi CAS
No
Molecular Formula
C11H10F3NO2
Molecular Weight
245.200000
Exact Mass
245.066363
SMILES
COC(=O)C1(CC1)C2=CN=C(C=C2)C(F)(F)F
InChI
InChI=1S/C11H10F3NO2/c1-17-9(16)10(4-5-10)7-2-3-8(15-6-7)11(12,13)14/h2-3,6H,4-5H2,1H3
InChIKey
OQFZPZCYJSQGKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.17
TPSA
39.19
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.08
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.58
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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