CAS RN: 1228631-54-6
1-(6-(trifluoroMethyl)pyridin-3-yl)ethanol
- Product code: SSC-026490
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 | Shenzhen | Inquiry |
1228631-54-6 / 1-[6-(trifluoromethyl)-3-pyridinyl]ethanol
Basic Information
CAS
1228631-54-6
Multi CAS
No
Molecular Formula
C8H8F3NO
Molecular Weight
191.150000
Exact Mass
191.055798
SMILES
CC(C1=CN=C(C=C1)C(F)(F)F)O
InChI
InChI=1S/C8H8F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3
InChIKey
JGVSFNXTWYOUFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.87
TPSA
33.12
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
1.3
Consensus LogP
1.78
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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