![CAS 955997-27-0 1-[4-(Trifluoromethyl)-3-pyridinyl]-ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/955997-27-0.gif)
CAS RN: 955997-27-0
1-[4-(Trifluoromethyl)-3-pyridinyl]-ethanone
- Product code: SSC-211064
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
955997-27-0 / 1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
Basic Information
CAS
955997-27-0
Multi CAS
No
Molecular Formula
C8F3H6NO
Molecular Weight
189.130000
Exact Mass
189.040148
InChI
InChI=1S/C8H6F3NO/c1-5(13)6-4-12-3-2-7(6)8(9,10)11/h2-4H,1H3
InChIKey
CLFZUPPNZLYDKP-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
1.4
Consensus LogP
1.91
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
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