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CAS 116548-02-8 1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 116548-02-8

1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxylic acid ethyl ester

  • Product code: SSC-016528
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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: ≥95%
  • 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 116548-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116548-02-8 / ethyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

ETHYL 2-OXO-6-(TRIFLUOROMETHYL)-1,2-DIHYDROPYRIDINE-3-CARBOXYLATE | ETHYL 2-HYDROXY-6-(TRIFLUOROMETHYL)NICOTINATE | 1,2-DIHYDRO-2-OXO-6-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER

Standard CAS: 116548-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116548-02-8
Multi CAS
Yes
Molecular Formula
C9H8F3NO3
Molecular Weight
235.160000
Exact Mass
235.045628
SMILES
CCOC(=O)C1=CC=C(NC1=O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO3/c1-2-16-8(15)5-3-4-6(9(10,11)12)13-7(5)14/h3-4H,2H2,1H3,(H,13,14)
InChIKey
MKNWSULTPQRNKN-UHFFFAOYSA-N
Synonyms
ETHYL 2-OXO-6-(TRIFLUOROMETHYL)-1,2-DIHYDROPYRIDINE-3-CARBOXYLATE ETHYL 2-HYDROXY-6-(TRIFLUOROMETHYL)NICOTINATE 1,2-DIHYDRO-2-OXO-6-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER ethyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate MFCD11975806

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.02
TPSA
59.16

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-3.04

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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