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CAS 116548-04-0 3-Cyano-6-(trifluoromethyl)pyrid-2-one molecular structure lightbox
CAS RN: 116548-04-0

3-Cyano-6-(trifluoromethyl)pyrid-2-one

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Batchno.20260227 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS116548-04-0
  • Purity/Analytical Methods: >99.0%
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116548-04-0 / 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile | RefChem:411677 | 692-466-2

Standard CAS: 116548-04-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116548-04-0
Multi CAS
Yes
Molecular Formula
C7H3F3N2O
Molecular Weight
188.110000
Exact Mass
188.019747
SMILES
C1=C(C(=O)NC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C7H3F3N2O/c8-7(9,10)5-2-1-4(3-11)6(13)12-5/h1-2H,(H,12,13)
InChIKey
DSSUGBUBVKFSPP-UHFFFAOYSA-N
Synonyms
1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile RefChem:411677 692-466-2 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile 2-hydroxy-6-(trifluoromethyl)nicotinonitrile

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.78
TPSA
56.65

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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