![CAS 749257-78-1 1-[3-(Trifluoromethyl)pyridin-2-yl]ethan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/749257-78-1.gif)
CAS RN: 749257-78-1
1-[3-(Trifluoromethyl)pyridin-2-yl]ethan-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS749257-78-1
- Purity/Analytical Methods: >99.0%
749257-78-1 / 1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
Basic Information
CAS
749257-78-1
Multi CAS
No
Molecular Formula
C8H6F3NO
Molecular Weight
189.130000
Exact Mass
189.040148
SMILES
CC(=O)C1=C(C=CC=N1)C(F)(F)F
InChI
InChI=1S/C8H6F3NO/c1-5(13)7-6(8(9,10)11)3-2-4-12-7/h2-4H,1H3
InChIKey
DOZJVJQXOFNIKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.24
TPSA
29.96
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.24
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): 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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