CAS RN: 565191-92-6
3-(4-BENZYL-3-OXO-7-TRIFLUOROMETHYL-3,4-DIHYDRO-QUINOXALIN-2-YL)-PROPIONIC ACID
- Product code: SSC-164494
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 | Shenzhen | Inquiry |
565191-92-6 / 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoic acid
Basic Information
CAS
565191-92-6
Multi CAS
No
Molecular Formula
C19F3H15N2O3
Molecular Weight
376.300000
Exact Mass
376.103477
InChI
InChI=1S/C19H15F3N2O3/c20-19(21,22)13-6-8-16-15(10-13)23-14(7-9-17(25)26)18(27)24(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,25,26)
InChIKey
XNLWFJQKWREPDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.51
TPSA
72.19
LogP / Solubility
WLOGP
3.48
MLOGP
3.08
XLogP3
2.7
Consensus LogP
3.09
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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