CAS RN: 1227594-91-3
Methyl 2-methoxy-6-(trifluoromethyl)isonicotinate
- Product code: SSC-026148
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1227594-91-3 / methyl 2-methoxy-6-(trifluoromethyl)pyridine-4-carboxylate
Basic Information
CAS
1227594-91-3
Multi CAS
No
Molecular Formula
C9H8F3NO3
Molecular Weight
235.160000
Exact Mass
235.045628
SMILES
COC1=CC(=CC(=N1)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C9H8F3NO3/c1-15-7-4-5(8(14)16-2)3-6(13-7)9(10,11)12/h3-4H,1-2H3
InChIKey
IMULAOHQPIYUDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.13
TPSA
48.42
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.81
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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- CAS RN: 1227595-72-3
- Product Code: SSC-026152
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