CAS RN: 287979-27-5
6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID METHYL ESTER
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: SSC-130520
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
287979-27-5 / methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
Basic Information
CAS
287979-27-5
Multi CAS
No
Molecular Formula
C9H8F3NO3
Molecular Weight
235.160000
Exact Mass
235.045628
InChI
InChI=1S/C9H8F3NO3/c1-15-8(14)6-2-3-7(13-4-6)16-5-9(10,11)12/h2-4H,5H2,1H3
InChIKey
JJRKMEKLZZJTEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
47.13
TPSA
48.42
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.87
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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