![CAS 821768-09-6 1-[3-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/821768-09-6.gif)
CAS RN: 821768-09-6
1-[3-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
- Product code: SSC-190375
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 | Hong Kong | Inquiry |
821768-09-6 / 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
Basic Information
CAS
821768-09-6
Multi CAS
No
Molecular Formula
C12F3H13N2O2
Molecular Weight
274.240000
Exact Mass
274.092912
InChI
InChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-5-16-10(9)17-6-3-8(4-7-17)11(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
InChIKey
BGNKYDHEZJLXEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.81
TPSA
53.43
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 821785-75-5 6-tert-butyl 3-ethyl 4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-3,6(7H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/821785-75-5.gif)
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