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 |
1030632-94-0 / 5-ethyl-2-(trifluoromethyl)pyridine
5-Ethyl-2-(trifluoromethyl)pyridine | RefChem:302927 | MFCD19689817
Basic Information
CAS
1030632-94-0
Multi CAS
No
Molecular Formula
C8H8F3N
Molecular Weight
175.150000
Exact Mass
175.060884
SMILES
CCC1=CN=C(C=C1)C(F)(F)F
InChI
InChI=1S/C8H8F3N/c1-2-6-3-4-7(12-5-6)8(9,10)11/h3-5H,2H2,1H3
InChIKey
SMZCIFQBUAWRNQ-UHFFFAOYSA-N
Synonyms
5-Ethyl-2-(trifluoromethyl)pyridine
RefChem:302927
MFCD19689817
SCHEMBL91511
SCHEMBL129948
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.62
TPSA
12.89
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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