CAS RN: 886510-09-4
3-FLUORO-2-TRIFLUOROMETHYL-ISONICOTINIC ACID
- Product code: SSC-200088
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 |
886510-09-4 / 3-fluoro-2-(trifluoromethyl)pyridine-4-carboxylic acid
Basic Information
CAS
886510-09-4
Multi CAS
No
Molecular Formula
C7F4H3NO2
Molecular Weight
209.100000
Exact Mass
209.009991
InChI
InChI=1S/C7H3F4NO2/c8-4-3(6(13)14)1-2-12-5(4)7(9,10)11/h1-2H,(H,13,14)
InChIKey
GOYPFNAZTPCXGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.16
TPSA
50.19
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.4
Consensus LogP
1.68
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
4-(2,2,2-Trifluoroethoxy)phenylboronic acid pinacol ester
- CAS RN: 886528-42-3
- Product Code: SSC-200093
-
-
