CAS RN: 1192263-82-3
Ethyl 2-cyano-5-(trifluoromethyl)nicotinate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1192263-82-3
- Purity/Analytical Methods: >99.0%
1192263-82-3 / ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate
ethyl 2-cyano-5-(trifluoromethyl)nicotinate | ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate | MFCD13193103
Basic Information
CAS
1192263-82-3
Multi CAS
No
Molecular Formula
C10H7F3N2O2
Molecular Weight
244.170000
Exact Mass
244.045962
SMILES
CCOC(=O)C1=C(N=CC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C10H7F3N2O2/c1-2-17-9(16)7-3-6(10(11,12)13)5-15-8(7)4-14/h3,5H,2H2,1H3
InChIKey
GNWHPFNFCLHUSX-UHFFFAOYSA-N
Synonyms
ethyl 2-cyano-5-(trifluoromethyl)nicotinate
ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate
MFCD13193103
DTXSID501207282
SBB099817
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.91
TPSA
62.98
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.68
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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