![CAS 852706-16-2 2-[(DIFLUOROMETHYL)THIO]NICOTINIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3191024.gif)
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
852706-16-2 / 2-(difluoromethylsulfanyl)pyridine-3-carboxylic acid
Basic Information
CAS
852706-16-2
Multi CAS
No
Molecular Formula
C7F2H5NO2S
Molecular Weight
205.180000
Exact Mass
205.000906
InChI
InChI=1S/C7H5F2NO2S/c8-7(9)13-5-4(6(11)12)2-1-3-10-5/h1-3,7H,(H,11,12)
InChIKey
LUIBZYAYEDRJQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.06
TPSA
50.19
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.48
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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