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CAS 208517-35-5 2-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 208517-35-5

2-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-098011
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 208517-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

208517-35-5 / ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

Standard CAS: 208517-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208517-35-5
Multi CAS
No
Molecular Formula
C9H8F3NO2
Molecular Weight
219.160000
Exact Mass
219.050713
SMILES
CCOC(=O)C1=C(N=CC=C1)C(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-5H,2H2,1H3
InChIKey
UNDXNPHDXSFEAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.2
TPSA
39.19

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.44

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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