![CAS 852388-81-9 [[3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0727563.gif)
CAS RN: 852388-81-9
[[3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO]ACETIC ACID
- Product code: SSC-193524
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 |
852388-81-9 / 2-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]acetic acid
Basic Information
CAS
852388-81-9
Multi CAS
Yes
Molecular Formula
C9F3H5N2O3S
Molecular Weight
278.210000
Exact Mass
277.997298
InChI
InChI=1S/C9H5F3N2O3S/c10-9(11,12)5-1-6(15)14-8(4(5)2-13)18-3-7(16)17/h1H,3H2,(H,14,15)(H,16,17)
InChIKey
BCKNFHHFPMZJJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.14
TPSA
93.95
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
0.4
Consensus LogP
1.04
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
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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