![CAS 887973-54-8 5-[2-(TRIFLUOROMETHYL)PHENYL]NICOTINIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0713421.gif)
CAS RN: 887973-54-8
5-[2-(TRIFLUOROMETHYL)PHENYL]NICOTINIC ACID
- Product code: SSC-200480
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
887973-54-8 / 5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
Basic Information
CAS
887973-54-8
Multi CAS
No
Molecular Formula
C13F3H8NO2
Molecular Weight
267.200000
Exact Mass
267.050713
InChI
InChI=1S/C13H8F3NO2/c14-13(15,16)11-4-2-1-3-10(11)8-5-9(12(18)19)7-17-6-8/h1-7H,(H,18,19)
InChIKey
PCDJSPQHMSCSRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.63
TPSA
50.19
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
2.9
Consensus LogP
3.14
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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)
-1.89
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 887973-75-3 5-[3,5-Bis(trifluoroMethyl)phenyl]-3-pyridinecarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887973-75-3.gif)
![CAS 887973-92-4 5-[2-(TrifluoroMethoxy)phenyl]-3-pyridinecarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887973-92-4.gif)