CAS RN: 2376604-10-1
ethyl 1,2-dimethyl-4-oxo-6-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate
- Product code: SSC-115582
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 | Beijing | Inquiry |
2376604-10-1 / ethyl 1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylate
Basic Information
CAS
2376604-10-1
Multi CAS
No
Molecular Formula
C15H14F3NO4
Molecular Weight
329.270000
Exact Mass
329.087492
SMILES
CCOC(=O)C1=C(N(C2=C(C1=O)C=C(C=C2)OC(F)(F)F)C)C
InChI
InChI=1S/C15H14F3NO4/c1-4-22-14(21)12-8(2)19(3)11-6-5-9(23-15(16,17)18)7-10(11)13(12)20/h5-7H,4H2,1-3H3
InChIKey
NBMOIFUJLKSKRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
76.57
TPSA
57.53
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
3.7
Consensus LogP
3.07
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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