CAS RN: 910654-27-2
3-(5-(Trifluoromethyl)Pyridin-2-Yl)Propanoic Acid
- Product code: SSC-203902
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
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 | ＞95% | 0 Out of Stock | Beijing | Inquiry |
910654-27-2 / 3-[5-(trifluoromethyl)-2-pyridinyl]propanoic acid
Basic Information
CAS
910654-27-2
Multi CAS
No
Molecular Formula
C9F3H8NO2
Molecular Weight
219.160000
Exact Mass
219.050713
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-1-2-7(13-5-6)3-4-8(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
VDRDUBHINNJRDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.2
TPSA
50.19
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
1.5
Consensus LogP
1.83
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.55
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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