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 |
1206594-24-2 / (E)-3-[4-ethoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
3-[4-ethoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid | AKOS017355547
Basic Information
CAS
1206594-24-2
Multi CAS
Yes
Molecular Formula
C12H11F3O3
Molecular Weight
260.210000
Exact Mass
260.066029
SMILES
CCOC1=C(C=C(C=C1)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H11F3O3/c1-2-18-10-5-3-8(4-6-11(16)17)7-9(10)12(13,14)15/h3-7H,2H2,1H3,(H,16,17)/b6-4+
InChIKey
WNOQTODUBHURAA-GQCTYLIASA-N
Synonyms
3-[4-ethoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
AKOS017355547
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.28
TPSA
46.53
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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