![CAS 851266-74-5 6-[4-(TRIFLUOROMETHOXY)PHENYL]NICOTINIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3252194.gif)
CAS RN: 851266-74-5
6-[4-(TRIFLUOROMETHOXY)PHENYL]NICOTINIC ACID
- Product code: SSC-193245
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
851266-74-5 / 6-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
Basic Information
CAS
851266-74-5
Multi CAS
No
Molecular Formula
C13F3H8NO3
Molecular Weight
283.200000
Exact Mass
283.045628
InChI
InChI=1S/C13H8F3NO3/c14-13(15,16)20-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19/h1-7H,(H,18,19)
InChIKey
CMFMUUMHVQNJOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.32
TPSA
59.42
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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